Quiannulatic acid

Name: Quiannulatic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₃₈O₂ — CID 139587074

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

IUPAC(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid

SMILESCC1=C2C[C@]3(C(=O)O)CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C

InChIInChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1

InChIKeyXXBPHKHKRDOYCF-JSCOTLTNSA-N

MW370.58 g/mol

LogP6.31

Rot. Bonds2

About Quiannulatic acid

Quiannulatic acid (PubChem CID 139587074) has the molecular formula C₂₅H₃₈O₂ and a molecular weight of 370.58 g/mol. Its IUPAC name is (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid.

Molecular Properties

Compound Name	Quiannulatic acid
PubChem CID	139587074
Molecular Formula	C₂₅H₃₈O₂
Molecular Weight	370.58 g/mol
Exact Mass	370.29
IUPAC Name	(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid
SMILES	CC1=C2C[C@]3(C(=O)O)CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C
InChI	InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1
InChIKey	XXBPHKHKRDOYCF-JSCOTLTNSA-N
XLogP	6.31
TPSA	37.30 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Quiannulatic acid?

The IUPAC name of Quiannulatic acid (CID 139587074) is (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid.

What is the SMILES notation for Quiannulatic acid?

The canonical SMILES for Quiannulatic acid is CC1=C2C[C@]3(C(=O)O)CC[C@@H](C(C)C)[C@H]3C[C@@H]2[C@@]23CC[C@@H](C)[C@@H]2CC[C@@]13C.

What is the InChIKey of Quiannulatic acid?

The InChIKey is XXBPHKHKRDOYCF-JSCOTLTNSA-N. The full InChI is InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1.

What are the key properties of Quiannulatic acid?

Quiannulatic acid has a molecular weight of 370.58 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Quiannulatic acid is sourced from PubChem (CID 139587074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139587074 — identifiers, structure, computed properties (public domain)

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