(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C30H44O3 — CID 129316465

IUPAC(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5C=C[C@]43C)[C@@H]12
InChIInChI=1S/C30H44O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,11,14,19,21-24,31H,1,9-10,12-13,15-17H2,2-7H3,(H,32,33)/t19-,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKeyLPHOZCDXPBQXHH-CEJUGBTQSA-N
MW452.68 g/mol
LogP6.79
Rot. Bonds2

About (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 129316465) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID129316465
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5C=C[C@]43C)[C@@H]12
InChIInChI=1S/C30H44O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,11,14,19,21-24,31H,1,9-10,12-13,15-17H2,2-7H3,(H,32,33)/t19-,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKeyLPHOZCDXPBQXHH-CEJUGBTQSA-N
XLogP6.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-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

Related Compounds

(3aS,5aS,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 167239907
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6604209
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948470
(4aR,6aS,6aS,6bS,8aR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162948466
(1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145154304
7,7-difluoro-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 134253525
(4aR,6aS,6aR,6bR,7R,8aS,10R,12aR,14bR)-7,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162876478
(4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-7,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162876479
CID 58695223
CID 58695223
3a,5a-bis(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 14059443
9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 123193606
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162928990

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 129316465) is (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5C=C[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is LPHOZCDXPBQXHH-CEJUGBTQSA-N. The full InChI is InChI=1S/C30H44O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,11,14,19,21-24,31H,1,9-10,12-13,15-17H2,2-7H3,(H,32,33)/t19-,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 452.68 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,7a,9,10,11,11b,12,13b-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 129316465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).