2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid

C31H52O3 — CID 53325783

IUPAC2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5CC(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H52O3/c1-26(2)12-13-27(3)14-16-30(6)23-10-11-28(4)20(18-25(33)34)21(32)8-9-22(28)29(23,5)15-17-31(30,7)24(27)19-26/h20-24,32H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,24+,27+,28+,29-,30+,31-/m0/s1
InChIKeyMCQITBJTZHPOCF-NOHCWTEQSA-N
MW472.75 g/mol
LogP7.70
Rot. Bonds2

About 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid

2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid (PubChem CID 53325783) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid
PubChem CID53325783
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5CC(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H52O3/c1-26(2)12-13-27(3)14-16-30(6)23-10-11-28(4)20(18-25(33)34)21(32)8-9-22(28)29(23,5)15-17-31(30,7)24(27)19-26/h20-24,32H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,24+,27+,28+,29-,30+,31-/m0/s1
InChIKeyMCQITBJTZHPOCF-NOHCWTEQSA-N
XLogP7.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid (CID 53325783) is 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid is CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5CC(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid?
The InChIKey is MCQITBJTZHPOCF-NOHCWTEQSA-N. The full InChI is InChI=1S/C31H52O3/c1-26(2)12-13-27(3)14-16-30(6)23-10-11-28(4)20(18-25(33)34)21(32)8-9-22(28)29(23,5)15-17-31(30,7)24(27)19-26/h20-24,32H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,24+,27+,28+,29-,30+,31-/m0/s1.
What are the key properties of 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid?
2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid has a molecular weight of 472.75 g/mol, XLogP of 7.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid is sourced from PubChem (CID 53325783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).