(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid

C30H48O3 — CID 73242192

IUPAC(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C)C2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]34C)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22-,23+,26-,27-,28+,29+,30+/m1/s1
InChIKeyBHVJSLPLFOAMEV-GTXRVFIZSA-N
MW456.71 g/mol
LogP7.38
Rot. Bonds1

About (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid

(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 73242192) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID73242192
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
SMILESCC1(C)C2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]34C)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22-,23+,26-,27-,28+,29+,30+/m1/s1
InChIKeyBHVJSLPLFOAMEV-GTXRVFIZSA-N
XLogP7.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid with MolForge

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Related Compounds

(3S,6aS,6bS,8aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
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(3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
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(3R,4aS,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
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CID 10343330
(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1S)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 102021807
(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-[(1R)-1-hydroxyethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
CID 102021806
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CID 15559856
dipotassium;(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-(3-carboxylatopropanoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate
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CID 3082207
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CID 14353035
2-[(5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid (CID 73242192) is (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid is CC1(C)C2CCC3=C(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]34C)[C@]2(C)CC[C@@H]1O.
What is the InChIKey of (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid?
The InChIKey is BHVJSLPLFOAMEV-GTXRVFIZSA-N. The full InChI is InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22-,23+,26-,27-,28+,29+,30+/m1/s1.
What are the key properties of (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid?
(2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,10S,12aR,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 73242192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).