(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid

C30H50O4 — CID 91440328

IUPAC(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
SMILESC[C@H](CO)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H50O4/c1-18(17-31)19-9-12-27(4)15-16-30(25(33)34)20(24(19)27)7-8-22-28(5)13-11-23(32)26(2,3)21(28)10-14-29(22,30)6/h18-24,31-32H,7-17H2,1-6H3,(H,33,34)/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1
InChIKeyHQYQGSSOWCDVED-QVZPHOOKSA-N
MW474.73 g/mol
LogP6.14
Rot. Bonds3

About (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid

(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid (PubChem CID 91440328) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
PubChem CID91440328
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
SMILESC[C@H](CO)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H50O4/c1-18(17-31)19-9-12-27(4)15-16-30(25(33)34)20(24(19)27)7-8-22-28(5)13-11-23(32)26(2,3)21(28)10-14-29(22,30)6/h18-24,31-32H,7-17H2,1-6H3,(H,33,34)/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1
InChIKeyHQYQGSSOWCDVED-QVZPHOOKSA-N
XLogP6.14
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
CID 90656942
(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
CID 71312547
(2R)-2-[(1R,3aR,5aR,5bR,9R,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 78426893
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
(1S,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 13458957
CID 158633943
CID 158633943
(2S)-2-[(1R,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
CID 11944899
2,2-dimethylpropanoyloxymethyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-1-(1-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 10145107
1-[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
CID 138113890
1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 14108935
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 102023617
(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101157653

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid?
The IUPAC name of (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid (CID 91440328) is (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid.
What is the SMILES notation for (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid?
The canonical SMILES for (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid is C[C@H](CO)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid?
The InChIKey is HQYQGSSOWCDVED-QVZPHOOKSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(17-31)19-9-12-27(4)15-16-30(25(33)34)20(24(19)27)7-8-22-28(5)13-11-23(32)26(2,3)21(28)10-14-29(22,30)6/h18-24,31-32H,7-17H2,1-6H3,(H,33,34)/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1.
What are the key properties of (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid?
(1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid has a molecular weight of 474.73 g/mol, XLogP of 6.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-1-[(2S)-1-hydroxypropan-2-yl]-3a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid is sourced from PubChem (CID 91440328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).