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Heterocyclic building blocks

Singardin

CAS 178062-99-2Formula C38H48O12Molar mass 696.79 g/mol
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Singardin chemical structure, C38H48O12, CAS 178062-99-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
178062-99-2
Formula
C38H48O12
Molar mass
696.79 g/mol
HS code
293220
Category
Heterocyclic building blocks

What is Singardin?

Plain description, key identifiers and synonyms

Singardin has been reported in Sinularia gardineri.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,34S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,35,36-hexaoxaheptacyclo[17.11.2.216,16.16,9.121,24.01,32.04,34]hexatriacontane-2,8,11,17,23,26-hexone
CAS number
178062-99-2
Molecular formula
C38H48O12
InChIKey
JPXGEATUXBZSBO-VDQSPKFYSA-N
InChI
InChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29+,30+,31+,32-,35+,36+,37+,38+/m0/s1
Canonical SMILES
C=C(C)C1CCC23OC2C(CC2(C)CC(=O)C(CC(=O)C1)O2)OC(=O)C12CCC(C(=C)C)CC(=O)CC4OC(C)(CC4=O)CC(OC3=O)C1O2
Isomeric SMILES
CC(=C)[C@H]1CC[C@]23[C@H](O2)[C@@H](C[C@]4(CC(=O)[C@@H](O4)CC(=O)C1)C)OC(=O)[C@@]56CC[C@@H](CC(=O)C[C@@H]7C(=O)C[C@@](O7)(C[C@H]([C@@H]5O6)OC3=O)C)C(=C)C

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
696.79 g/molcalc.
Exact mass
696.3146 Dacalc.
LogP (octanol/water)
3.78calc.
Topological polar surface area
164.4 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
2calc.
Heavy atoms
50calc.
Rings
7calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.74calc.
Formal charge
0calc.
Stereocentres
12calc.
Lipinski rule of five
Fails (2 violations)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, O=C1CCCCC23OC2C(CC2CC(=O)C(C1)O2)OC(=O)C12CCCCC(=O)CC4OC(CC4=O)CC(OC3=O)C1O2

O=C1CCCCC23OC2C(CC2CC(=O)C(C1)O2)OC(=O)C12CCCCC(=O)CC4OC(CC4=O)CC(OC3=O)C1O2

7 rings, 42 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.

Singardin suppliers

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Singardin price

Indicative price range per kg from live supplier offers

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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 Singardin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Singardin?

Singardin has been reported in Sinularia gardineri.

What is the CAS number of Singardin?

The CAS registry number of Singardin is 178062-99-2.

What is the molecular formula and weight of Singardin?

The molecular formula of Singardin is C38H48O12 and its molar mass is 696.79 g/mol.

What is Singardin used for?

Known uses and roles of Singardin include building blocks in research and laboratory.

Is Singardin hazardous?

No GHS hazard classification for Singardin 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 Singardin?

Singardin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Singardin?

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What is the price of Singardin?

Suppliers quote Singardin 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 Singardin

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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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