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Screening compounds

Orb1220754

Also known as [(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

Formula C38H42O9Molar mass 642.75 g/mol
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Orb1220754 chemical structure, C38H42O9
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C38H42O9
Molar mass
642.75 g/mol
HS code
291631
Category
Screening compounds

What is Orb1220754?

Plain description, key identifiers and synonyms

[(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate has been reported in Euphorbia lathyris.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
Molecular formula
C38H42O9
InChIKey
AFRGWGGHJYMSDU-NKGNXCQNSA-N
InChI
InChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/b21-18-/t22-,28+,29-,30+,31+,32-,33-,38+/m0/s1
Canonical SMILES
C=C1C(OC(=O)c2ccccc2)CC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C
Isomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)[C@@H](C[C@H]4[C@H](C4(C)C)/C=C(\C2=O)/C)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C

Synonyms

  • [(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate

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
642.75 g/molcalc.
Exact mass
642.2829 Dacalc.
LogP (octanol/water)
6.07calc.
Topological polar surface area
122.3 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
6calc.
Heavy atoms
47calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.45calc.
Formal charge
0calc.
Stereocentres
8calc.
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, C=C1CC2C(OC(=O)c3ccccc3)CCC2C(=O)C=CC2CC2CC1OC(=O)c1ccccc1

C=C1CC2C(OC(=O)c3ccccc3)CCC2C(=O)C=CC2CC2CC1OC(=O)c1ccccc1

5 rings, 35 atoms.

7 other chemicals share 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.

Orb1220754 suppliers

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Orb1220754 price

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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 Orb1220754 is traded under.

HS 2916.31Indicative HS code

Benzoic acid, its salts and esters

World exports in 2024
$668M
+12.0% vs 2023, imports $664M
2019 to 2024
Top exporters
  1. China30.7%
  2. Netherlands29.8%
  3. Estonia9.9%
Top importers
  1. United States14.7%
  2. Germany8.8%
  3. Brazil5.1%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb1220754 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1220754, based on the data on this page

What is Orb1220754?

[(1R,3Z,5R,7S,9R,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate has been reported in Euphorbia lathyris.

What is the molecular formula and weight of Orb1220754?

The molecular formula of Orb1220754 is C38H42O9 and its molar mass is 642.75 g/mol.

What is Orb1220754 used for?

Known uses and roles of Orb1220754 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1220754 hazardous?

No GHS hazard classification for Orb1220754 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 Orb1220754?

Orb1220754 is usually classified under HS code 291631 (Benzoic acid, its salts and esters). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1220754?

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What is the price of Orb1220754?

Suppliers quote Orb1220754 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 Orb1220754

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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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