(2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C29H46O5 — CID 162962832

IUPAC(2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(O)CC[C@]5(C(=O)O)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H46O5/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-21(24)30)8-7-17-18-15-25(3,34)13-14-29(18,23(32)33)22(31)16-28(17,27)6/h7,18-22,30-31,34H,8-16H2,1-6H3,(H,32,33)/t18-,19-,20+,21-,22-,25-,26-,27+,28+,29+/m0/s1
InChIKeyKDGLSBBFUBIUBL-FSFJONMBSA-N
MW474.68 g/mol
LogP4.93
Rot. Bonds1

About (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162962832) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID162962832
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name(2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(O)CC[C@]5(C(=O)O)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H46O5/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-21(24)30)8-7-17-18-15-25(3,34)13-14-29(18,23(32)33)22(31)16-28(17,27)6/h7,18-22,30-31,34H,8-16H2,1-6H3,(H,32,33)/t18-,19-,20+,21-,22-,25-,26-,27+,28+,29+/m0/s1
InChIKeyKDGLSBBFUBIUBL-FSFJONMBSA-N
XLogP4.93
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.68
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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 (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162962832) is (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(O)CC[C@]5(C(=O)O)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is KDGLSBBFUBIUBL-FSFJONMBSA-N. The full InChI is InChI=1S/C29H46O5/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-21(24)30)8-7-17-18-15-25(3,34)13-14-29(18,23(32)33)22(31)16-28(17,27)6/h7,18-22,30-31,34H,8-16H2,1-6H3,(H,32,33)/t18-,19-,20+,21-,22-,25-,26-,27+,28+,29+/m0/s1.
What are the key properties of (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 474.68 g/mol, XLogP of 4.93, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,5,10-trihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162962832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).