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

C30H48O3 — CID 163067294

IUPAC(2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@H]1C[C@H]2[C@@H]3CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C1
InChIInChI=1S/C30H48O3/c1-18(2)19-16-21-20-8-9-23-27(5)12-11-24(31)26(3,4)22(27)10-13-29(23,7)28(20,6)14-15-30(21,17-19)25(32)33/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyFVSQIOXYJYQRBV-HLZZUJKJSA-N
MW456.71 g/mol
LogP7.09
Rot. Bonds2

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

(2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 163067294) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID163067294
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@H]1C[C@H]2[C@@H]3CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C1
InChIInChI=1S/C30H48O3/c1-18(2)19-16-21-20-8-9-23-27(5)12-11-24(31)26(3,4)22(27)10-13-29(23,7)28(20,6)14-15-30(21,17-19)25(32)33/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyFVSQIOXYJYQRBV-HLZZUJKJSA-N
XLogP7.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,3aR,5aS,5bS,7aS,9R,11aS,11bS,13aS,13bS)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 129382585
(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162955622
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 154496247
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162955616
(1R,3aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 10863417
(3aS,5aR,5bR,9R,11aR,13aR)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 18397920
(1R,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aR,13bS)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 66509048
(1R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 7330568
2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
CID 74390928
1-ethenyl-9-hydroxy-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-carboxylic acid
CID 123162057
(5bR,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,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 59954613
(1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-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-3a,8-dicarboxylic acid
CID 14466872

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 163067294) is (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@H]1C[C@H]2[C@@H]3CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C1.
What is the InChIKey of (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is FVSQIOXYJYQRBV-HLZZUJKJSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)19-16-21-20-8-9-23-27(5)12-11-24(31)26(3,4)22(27)10-13-29(23,7)28(20,6)14-15-30(21,17-19)25(32)33/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1.
What are the key properties of (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 163067294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).