Methyl 12-benzoyldehydroabietate

Name: Methyl 12-benzoyldehydroabietate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₄O₃ — CID 139069514

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(=O)c4ccccc4)c(C(C)C)cc3CC[C@@H]12

InChIInChI=1S/C28H34O3/c1-18(2)21-16-20-12-13-24-27(3,14-9-15-28(24,4)26(30)31-5)23(20)17-22(21)25(29)19-10-7-6-8-11-19/h6-8,10-11,16-18,24H,9,12-15H2,1-5H3/t24-,27-,28-/m1/s1

InChIKeyPRCDYNICQYSUBI-RYRVMRHHSA-N

MW418.58 g/mol

LogP6.22

Rot. Bonds4

About Methyl 12-benzoyldehydroabietate

Methyl 12-benzoyldehydroabietate (PubChem CID 139069514) has the molecular formula C₂₈H₃₄O₃ and a molecular weight of 418.58 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name	Methyl 12-benzoyldehydroabietate
PubChem CID	139069514
Molecular Formula	C₂₈H₃₄O₃
Molecular Weight	418.58 g/mol
Exact Mass	418.25
IUPAC Name	methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILES	COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(=O)c4ccccc4)c(C(C)C)cc3CC[C@@H]12
InChI	InChI=1S/C28H34O3/c1-18(2)21-16-20-12-13-24-27(3,14-9-15-28(24,4)26(30)31-5)23(20)17-22(21)25(29)19-10-7-6-8-11-19/h6-8,10-11,16-18,24H,9,12-15H2,1-5H3/t24-,27-,28-/m1/s1
InChIKey	PRCDYNICQYSUBI-RYRVMRHHSA-N
XLogP	6.22
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 12-benzoyldehydroabietate?

The IUPAC name of Methyl 12-benzoyldehydroabietate (CID 139069514) is methyl (1R,4aS,10aR)-6-benzoyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

What is the SMILES notation for Methyl 12-benzoyldehydroabietate?

The canonical SMILES for Methyl 12-benzoyldehydroabietate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(C(=O)c4ccccc4)c(C(C)C)cc3CC[C@@H]12.

What is the InChIKey of Methyl 12-benzoyldehydroabietate?

The InChIKey is PRCDYNICQYSUBI-RYRVMRHHSA-N. The full InChI is InChI=1S/C28H34O3/c1-18(2)21-16-20-12-13-24-27(3,14-9-15-28(24,4)26(30)31-5)23(20)17-22(21)25(29)19-10-7-6-8-11-19/h6-8,10-11,16-18,24H,9,12-15H2,1-5H3/t24-,27-,28-/m1/s1.

What are the key properties of Methyl 12-benzoyldehydroabietate?

Methyl 12-benzoyldehydroabietate has a molecular weight of 418.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 12-benzoyldehydroabietate is sourced from PubChem (CID 139069514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139069514 — identifiers, structure, computed properties (public domain)

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