(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

C31H52O2 — CID 123681886

IUPAC(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCC1(C)CC[C@]2(CCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H52O2/c1-26(2)14-16-31(18-19-32)17-15-29(6)21(22(31)20-26)8-9-24-28(5)12-11-25(33)27(3,4)23(28)10-13-30(24,29)7/h8,22-25,32-33H,9-20H2,1-7H3/t22-,23-,24+,25-,28-,29+,30+,31+/m0/s1
InChIKeyMUOWWOXSCJRLKN-RJMCMVOWSA-N
MW456.76 g/mol
LogP7.53
Rot. Bonds2

About (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (PubChem CID 123681886) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol.

Molecular Properties

Compound Name(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
PubChem CID123681886
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCC1(C)CC[C@]2(CCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C31H52O2/c1-26(2)14-16-31(18-19-32)17-15-29(6)21(22(31)20-26)8-9-24-28(5)12-11-25(33)27(3,4)23(28)10-13-30(24,29)7/h8,22-25,32-33H,9-20H2,1-7H3/t22-,23-,24+,25-,28-,29+,30+,31+/m0/s1
InChIKeyMUOWWOXSCJRLKN-RJMCMVOWSA-N
XLogP7.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol with MolForge

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Related Compounds

(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 22294541
(10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl)methyl acetate
CID 14777912
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
[(4aS,6aR,6bR,10S,12aS,14bS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methanol
CID 158465853
(3S,4aS,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
CID 51652145
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The IUPAC name of (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (CID 123681886) is (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol.
What is the SMILES notation for (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The canonical SMILES for (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is CC1(C)CC[C@]2(CCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The InChIKey is MUOWWOXSCJRLKN-RJMCMVOWSA-N. The full InChI is InChI=1S/C31H52O2/c1-26(2)14-16-31(18-19-32)17-15-29(6)21(22(31)20-26)8-9-24-28(5)12-11-25(33)27(3,4)23(28)10-13-30(24,29)7/h8,22-25,32-33H,9-20H2,1-7H3/t22-,23-,24+,25-,28-,29+,30+,31+/m0/s1.
What are the key properties of (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol has a molecular weight of 456.76 g/mol, XLogP of 7.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is sourced from PubChem (CID 123681886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).