(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol

C30H50O — CID 11796713

IUPAC(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol
SMILESC=C1CC[C@]2(C)CC[C@]3(C)[C@H]([C@@H]2[C@H]1C)[C@H](O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25-,27+,28-,29+,30+/m0/s1
InChIKeyMBKOGGUVWVDSRC-BQCGOYODSA-N
MW426.73 g/mol
LogP8.02
Rot. Bonds

About (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol

(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol (PubChem CID 11796713) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol.

Molecular Properties

Compound Name(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol
PubChem CID11796713
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol
SMILESC=C1CC[C@]2(C)CC[C@]3(C)[C@H]([C@@H]2[C@H]1C)[C@H](O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]13C
InChIInChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25-,27+,28-,29+,30+/m0/s1
InChIKeyMBKOGGUVWVDSRC-BQCGOYODSA-N
XLogP8.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol with MolForge

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Related Compounds

(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
(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
[(1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14aR,14bS)-14-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-6a-yl]methanediol
CID 174872742
5,5,9,13-tetramethyl-14-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
CID 143424296
[(3R,4aR,6aS,6aR,6bR,8aS,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-yl] acetate
CID 162971155
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
(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-yl) 3-methylbutanoate
CID 163092048
6,10,10,14,15-pentamethyl-20-methylidenehexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-ol
CID 73105265
3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-12-ol
CID 162894857
(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 101248968
(1R,2R,5R,10S,11R,14R,15R,19S)-17-methoxy-1,2,5,9,15,20,20-heptamethyl-8-methylidene-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-19-ol
CID 91108694

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol?
The IUPAC name of (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol (CID 11796713) is (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol.
What is the SMILES notation for (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol?
The canonical SMILES for (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol is C=C1CC[C@]2(C)CC[C@]3(C)[C@H]([C@@H]2[C@H]1C)[C@H](O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]13C.
What is the InChIKey of (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol?
The InChIKey is MBKOGGUVWVDSRC-BQCGOYODSA-N. The full InChI is InChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25-,27+,28-,29+,30+/m0/s1.
What are the key properties of (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol?
(4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol has a molecular weight of 426.73 g/mol, XLogP of 8.02, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6aR,6bR,8aR,12R,12aS,13R,14aR,14bS)-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-13-ol is sourced from PubChem (CID 11796713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).