(3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol

C29H46O2 — CID 162876280

IUPAC(3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol
SMILESC=C1[C@@H]2[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C29H46O2/c1-17-8-11-26(4)14-15-28(6)21(24(26)18(17)2)16-23(31)25-27(5)12-10-22(30)19(3)20(27)9-13-29(25,28)7/h17,20-25,30-31H,2-3,8-16H2,1,4-7H3/t17-,20-,21+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1
InChIKeyGTIKTCJNYQHKED-WEJRZHLGSA-N
MW426.69 g/mol
LogP6.53
Rot. Bonds

About (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol

(3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol (PubChem CID 162876280) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol.

Molecular Properties

Compound Name(3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol
PubChem CID162876280
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol
SMILESC=C1[C@@H]2[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@H]1C
InChIInChI=1S/C29H46O2/c1-17-8-11-26(4)14-15-28(6)21(24(26)18(17)2)16-23(31)25-27(5)12-10-22(30)19(3)20(27)9-13-29(25,28)7/h17,20-25,30-31H,2-3,8-16H2,1,4-7H3/t17-,20-,21+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1
InChIKeyGTIKTCJNYQHKED-WEJRZHLGSA-N
XLogP6.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lupeol
CID 259846
Betulin
CID 72326
(+)-Erythrodiol
CID 101761
Beta-Amyrin
CID 73145
Uvaol
CID 92802
Alpha-Amyrin
CID 73170
Soyasapogenol B
CID 115012
Taraxerol
CID 92097
4,4,6a,8a,11,11,12b,14b-Octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
CID 344467
Maniladiol
CID 397934
Taraxasterol
CID 115250
Germanicol
CID 122857

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol?
The IUPAC name of (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol (CID 162876280) is (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol.
What is the SMILES notation for (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol?
The canonical SMILES for (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol is C=C1[C@@H]2[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(=C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@H]1C.
What is the InChIKey of (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol?
The InChIKey is GTIKTCJNYQHKED-WEJRZHLGSA-N. The full InChI is InChI=1S/C29H46O2/c1-17-8-11-26(4)14-15-28(6)21(24(26)18(17)2)16-23(31)25-27(5)12-10-22(30)19(3)20(27)9-13-29(25,28)7/h17,20-25,30-31H,2-3,8-16H2,1,4-7H3/t17-,20-,21+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1.
What are the key properties of (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol?
(3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol has a molecular weight of 426.69 g/mol, XLogP of 6.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,6aR,6bR,8aR,11S,12aR,14R,14aR,14bS)-6a,6b,8a,11,14b-pentamethyl-4,12-dimethylidene-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicene-3,14-diol is sourced from PubChem (CID 162876280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).