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Screening compounds

Daphnane

Also known as (1S,2S,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-2-propyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecane

CAS 39686-16-3Formula C22H37NMolar mass 315.55 g/mol
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Daphnane chemical structure, C22H37N, CAS 39686-16-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
39686-16-3
Formula
C22H37N
Molar mass
315.55 g/mol
HS code
293399
Category
Screening compounds

What is Daphnane?

Plain description, key identifiers and synonyms

Daphnane is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,2S,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-2-propyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecane
CAS number
39686-16-3 CAS number cross-checked
Molecular formula
C22H37N
InChIKey
CGPFADLKIPZYRE-OWLUANBVSA-N
InChI
InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1
Canonical SMILES
CCCC12C3C(C(C)C)CCC1(C)C1CCC4(CCCC42)N3C1
Isomeric SMILES
CCC[C@]12[C@@H]3CCC[C@@]34CC[C@H]5[C@@]1(CC[C@@H]([C@@H]2N4C5)C(C)C)C

Synonyms

  • (1S,2S,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-2-propyl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecane

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
315.55 g/molcalc.
Exact mass
315.2926 Dacalc.
LogP (octanol/water)
5.49calc.
Topological polar surface area
3.24 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
3calc.
Heavy atoms
23calc.
Rings
5calc.
Aromatic rings
0calc.
Fraction sp3 carbons
1calc.
Formal charge
0calc.
Stereocentres
8calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1CC2C3CCC45CCCC4C2C(C1)N5C3

C1CC2C3CCC45CCCC4C2C(C1)N5C3

5 rings, 16 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Daphnane suppliers

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Daphnane price

Indicative price range per kg from live supplier offers

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Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Daphnane is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Daphnane is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Daphnane, based on the data on this page

What is Daphnane?

Daphnane is a tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. It is a diterpene alkaloid and a terpene alkaloid fundamental parent.

What is the CAS number of Daphnane?

The CAS registry number of Daphnane is 39686-16-3.

What is the molecular formula and weight of Daphnane?

The molecular formula of Daphnane is C22H37N and its molar mass is 315.55 g/mol.

What is Daphnane used for?

Known uses and roles of Daphnane include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Daphnane hazardous?

No GHS hazard classification for Daphnane is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Daphnane?

Daphnane is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Daphnane?

Post a free request on CompoundList and suppliers of Daphnane will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Daphnane?

Suppliers quote Daphnane on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Daphnane

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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