8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol

C30H50O2 — CID 162965475

IUPAC8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol
SMILESCC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1
InChIInChI=1S/C30H50O2/c1-20-10-15-30(19-31)17-16-28(6)23(29(30,7)18-20)9-8-22-26(4)13-12-24(32)25(2,3)21(26)11-14-27(22,28)5/h9,20-22,24,31-32H,8,10-19H2,1-7H3
InChIKeySGBQNBOEQIZCQO-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.14
Rot. Bonds1

About 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol

8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol (PubChem CID 162965475) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol.

Molecular Properties

Compound Name8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol
PubChem CID162965475
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol
SMILESCC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1
InChIInChI=1S/C30H50O2/c1-20-10-15-30(19-31)17-16-28(6)23(29(30,7)18-20)9-8-22-26(4)13-12-24(32)25(2,3)21(26)11-14-27(22,28)5/h9,20-22,24,31-32H,8,10-19H2,1-7H3
InChIKeySGBQNBOEQIZCQO-UHFFFAOYSA-N
XLogP7.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol
CID 143669156
(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
(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
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365
(3S,4aS,6aR,6bS,8R,8aS,11R,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
CID 162980053
(1R,2S,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-3,10-diol
CID 162991984
(1S,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10-diol
CID 162911398
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162928990
(4aR,10S)-14b-amino-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13-tetradecahydropicene-2-carboxylic acid;ethane
CID 143436824
(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

Frequently Asked Questions

What is the IUPAC name of 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol?
The IUPAC name of 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol (CID 162965475) is 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol.
What is the SMILES notation for 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol?
The canonical SMILES for 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol is CC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1.
What is the InChIKey of 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol?
The InChIKey is SGBQNBOEQIZCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-20-10-15-30(19-31)17-16-28(6)23(29(30,7)18-20)9-8-22-26(4)13-12-24(32)25(2,3)21(26)11-14-27(22,28)5/h9,20-22,24,31-32H,8,10-19H2,1-7H3.
What are the key properties of 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol?
8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(hydroxymethyl)-4,4,6a,6b,11,12a,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicen-3-ol is sourced from PubChem (CID 162965475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).