4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol

C31H52O — CID 162953394

IUPAC4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol
SMILESC=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1C
InChIInChI=1S/C31H52O/c1-20-12-15-27(5)18-19-30(8)24(31(27,9)21(20)2)11-10-23-28(6)16-14-25(32)26(3,4)22(28)13-17-29(23,30)7/h21-25,32H,1,10-19H2,2-9H3
InChIKeyJHLGPIIIEPAGHP-UHFFFAOYSA-N
MW440.76 g/mol
LogP8.41
Rot. Bonds

About 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol

4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol (PubChem CID 162953394) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol.

Molecular Properties

Compound Name4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID162953394
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol
SMILESC=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1C
InChIInChI=1S/C31H52O/c1-20-12-15-27(5)18-19-30(8)24(31(27,9)21(20)2)11-10-23-28(6)16-14-25(32)26(3,4)22(28)13-17-29(23,30)7/h21-25,32H,1,10-19H2,2-9H3
InChIKeyJHLGPIIIEPAGHP-UHFFFAOYSA-N
XLogP8.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol with MolForge

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Related Compounds

(3S,6aR,6bR,8aR,12R,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 53372666
(3S,4aR,6aR,6aR,6bR,8aR,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 15560344
(3R,4aR,6aR,6aR,6bR,8aR,12S,12aR,13S,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 162917473
(1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol
CID 10025514
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 16639343
(3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol
CID 162901575
(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol
CID 51010415
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
(3S,5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 162958313
4a-(hydroxymethyl)-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol
CID 162866112

Frequently Asked Questions

What is the IUPAC name of 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol?
The IUPAC name of 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol (CID 162953394) is 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol.
What is the SMILES notation for 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol?
The canonical SMILES for 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol is C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2(C)C1C.
What is the InChIKey of 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol?
The InChIKey is JHLGPIIIEPAGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O/c1-20-12-15-27(5)18-19-30(8)24(31(27,9)21(20)2)11-10-23-28(6)16-14-25(32)26(3,4)22(28)13-17-29(23,30)7/h21-25,32H,1,10-19H2,2-9H3.
What are the key properties of 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol?
4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol has a molecular weight of 440.76 g/mol, XLogP of 8.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6a,6b,8a,12,12a,14b-octamethyl-11-methylidene-2,3,4a,5,6,6a,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picen-3-ol is sourced from PubChem (CID 162953394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).