(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C32H54O3 — CID 144917918

IUPAC(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESCCCC(O)[C@@H](C)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4C5(C)CCCC(C)C5CCC43C)C12
InChIInChI=1S/C32H54O3/c1-7-9-25(33)21(3)22-13-17-32(28(34)35)19-18-30(5)24(27(22)32)11-12-26-29(4)15-8-10-20(2)23(29)14-16-31(26,30)6/h20-27,33H,7-19H2,1-6H3,(H,34,35)/t20?,21-,22?,23?,24?,25?,26?,27?,29?,30+,31?,32?/m0/s1
InChIKeyZCHXURYEKMSKCB-LBBBLCQKSA-N
MW486.78 g/mol
LogP7.95
Rot. Bonds5

About (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 144917918) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID144917918
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
SMILESCCCC(O)[C@@H](C)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4C5(C)CCCC(C)C5CCC43C)C12
InChIInChI=1S/C32H54O3/c1-7-9-25(33)21(3)22-13-17-32(28(34)35)19-18-30(5)24(27(22)32)11-12-26-29(4)15-8-10-20(2)23(29)14-16-31(26,30)6/h20-27,33H,7-19H2,1-6H3,(H,34,35)/t20?,21-,22?,23?,24?,25?,26?,27?,29?,30+,31?,32?/m0/s1
InChIKeyZCHXURYEKMSKCB-LBBBLCQKSA-N
XLogP7.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

(5aR)-1-(2-hydroxy-1-methoxyethyl)-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 144917755
(1S,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 24867175
(1S,3aS,5aR,5bR,11aS)-5a,5b,8,8,11a-pentamethyl-9-methylidene-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 143591282
1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane
CID 144983417
5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 91207062
(4R,9R,10R,13S,15R)-15-tert-butyl-4-[(3S)-3-hydroxy-4-methylpentyl]-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 163516286
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 22620404
(1R,3aS,5aR,5bR,7aS,8R,11aS,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 118715313
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-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 121370048
8-[[(5aR)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]octanoic acid
CID 144917926
(1S,3aS,5aR,5bR,8S,9R,11aR,13bS)-8-ethenyl-9-(ethylcarbamoyloxy)-5a,5b,8,11a-tetramethyl-1-propan-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 155014771
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517

Frequently Asked Questions

What is the IUPAC name of (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 144917918) is (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is CCCC(O)[C@@H](C)C1CCC2(C(=O)O)CC[C@]3(C)C(CCC4C5(C)CCCC(C)C5CCC43C)C12.
What is the InChIKey of (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is ZCHXURYEKMSKCB-LBBBLCQKSA-N. The full InChI is InChI=1S/C32H54O3/c1-7-9-25(33)21(3)22-13-17-32(28(34)35)19-18-30(5)24(27(22)32)11-12-26-29(4)15-8-10-20(2)23(29)14-16-31(26,30)6/h20-27,33H,7-19H2,1-6H3,(H,34,35)/t20?,21-,22?,23?,24?,25?,26?,27?,29?,30+,31?,32?/m0/s1.
What are the key properties of (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?
(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 486.78 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 144917918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).