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

C31H52O2 — CID 21136261

IUPAC(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCC(O)[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C31H52O2/c1-20(32)31(8)24-11-14-30(7)23(28(24,5)13-12-25(31)33)10-9-21-22-19-26(2,3)15-16-27(22,4)17-18-29(21,30)6/h9,20,22-25,32-33H,10-19H2,1-8H3/t20?,22-,23-,24?,25+,27-,28-,29-,30-,31+/m1/s1
InChIKeyFTNVRXBVQOLTTL-XPOQWMMMSA-N
MW456.76 g/mol
LogP7.53
Rot. Bonds1

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

(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (PubChem CID 21136261) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
PubChem CID21136261
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILESCC(O)[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C31H52O2/c1-20(32)31(8)24-11-14-30(7)23(28(24,5)13-12-25(31)33)10-9-21-22-19-26(2,3)15-16-27(22,4)17-18-29(21,30)6/h9,20,22-25,32-33H,10-19H2,1-8H3/t20?,22-,23-,24?,25+,27-,28-,29-,30-,31+/m1/s1
InChIKeyFTNVRXBVQOLTTL-XPOQWMMMSA-N
XLogP7.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
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,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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

(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
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 102484852
(3S,5S,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-tetradecahydropicene-3,5-diol
CID 90967012
(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
[(3S,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-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,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-yl] acetate
CID 13019941
[(3S,6aR,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-yl] acetate
CID 5318302
(3R,4S,4aS,6aR,6bR,8aR,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 124827197

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (CID 21136261) is (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is CC(O)[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
The InChIKey is FTNVRXBVQOLTTL-XPOQWMMMSA-N. The full InChI is InChI=1S/C31H52O2/c1-20(32)31(8)24-11-14-30(7)23(28(24,5)13-12-25(31)33)10-9-21-22-19-26(2,3)15-16-27(22,4)17-18-29(21,30)6/h9,20,22-25,32-33H,10-19H2,1-8H3/t20?,22-,23-,24?,25+,27-,28-,29-,30-,31+/m1/s1.
What are the key properties of (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,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 21136261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).