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

C30H46O3 — CID 10321757

IUPAC(3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C)C3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)C5=CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H46O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h12,19-22,24,31H,1,8-11,13-17H2,2-7H3,(H,32,33)/t19-,20-,21?,22+,24+,26-,27+,28+,29+,30+/m0/s1
InChIKeyGPIVOEFSGUTTOH-GYSKGYICSA-N
MW454.70 g/mol
LogP7.01
Rot. Bonds2

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

(3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid (PubChem CID 10321757) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid
PubChem CID10321757
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C)C3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)C5=CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C30H46O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h12,19-22,24,31H,1,8-11,13-17H2,2-7H3,(H,32,33)/t19-,20-,21?,22+,24+,26-,27+,28+,29+,30+/m0/s1
InChIKeyGPIVOEFSGUTTOH-GYSKGYICSA-N
XLogP7.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 162912809
10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 74343420
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
methyl 5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-9-carboxylate
CID 162957363
(1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one
CID 5458796
(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,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
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid?
The IUPAC name of (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid (CID 10321757) is (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid.
What is the SMILES notation for (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid?
The canonical SMILES for (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C)C3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)C5=CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid?
The InChIKey is GPIVOEFSGUTTOH-GYSKGYICSA-N. The full InChI is InChI=1S/C30H46O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h12,19-22,24,31H,1,8-11,13-17H2,2-7H3,(H,32,33)/t19-,20-,21?,22+,24+,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid?
(3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 7.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,5bR,8R,9R,11aR,11bS,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene-8-carboxylic acid is sourced from PubChem (CID 10321757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).