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

C30H50O — CID 162979727

IUPAC(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@H]5[C@H](C)C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H50O/c1-18-11-13-28(6)15-16-30(8)23(26(28)20(18)3)10-9-22-25-19(2)17-24(31)27(4,5)21(25)12-14-29(22,30)7/h10,18-22,24-26,31H,9,11-17H2,1-8H3/t18-,19-,20+,21+,22+,24+,25-,26-,28-,29-,30-/m1/s1
InChIKeyMWVUTHMIFHYXNW-SXLCDRMQSA-N
MW426.73 g/mol
LogP7.88
Rot. Bonds

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

(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol (PubChem CID 162979727) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol.

Molecular Properties

Compound Name(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
PubChem CID162979727
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@H]5[C@H](C)C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C30H50O/c1-18-11-13-28(6)15-16-30(8)23(26(28)20(18)3)10-9-22-25-19(2)17-24(31)27(4,5)21(25)12-14-29(22,30)7/h10,18-22,24-26,31H,9,11-17H2,1-8H3/t18-,19-,20+,21+,22+,24+,25-,26-,28-,29-,30-/m1/s1
InChIKeyMWVUTHMIFHYXNW-SXLCDRMQSA-N
XLogP7.88
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 ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol with MolForge

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Related Compounds

1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol
CID 162979726
(6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
CID 129316884
(2R,3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2,3-diol
CID 91009888
4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-ol
CID 162903797
(2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
CID 118403960
(3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4-amino-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-2-carboxamide
CID 52916010
[(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 154790355
[(3R,4aR,6aR,6bR,8aS,11R,12R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162999315
2-[(1S,2R,4aR,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 175121078
(1R,2R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 91884842
phenyl 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate
CID 162983515
phenyl (3S,4aR,6aS,6bS,8aR,11S,12R,12aS,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3-carboxylate
CID 162983516

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol?
The IUPAC name of (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol (CID 162979727) is (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol.
What is the SMILES notation for (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol?
The canonical SMILES for (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@H]5[C@H](C)C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol?
The InChIKey is MWVUTHMIFHYXNW-SXLCDRMQSA-N. The full InChI is InChI=1S/C30H50O/c1-18-11-13-28(6)15-16-30(8)23(26(28)20(18)3)10-9-22-25-19(2)17-24(31)27(4,5)21(25)12-14-29(22,30)7/h10,18-22,24-26,31H,9,11-17H2,1-8H3/t18-,19-,20+,21+,22+,24+,25-,26-,28-,29-,30-/m1/s1.
What are the key properties of (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol?
(1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol has a molecular weight of 426.73 g/mol, XLogP of 7.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4aS,6aR,6bS,8aR,11R,12S,12aS,14aS,14bS)-1,4,4,6a,6b,8a,11,12-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a,14b-hexadecahydropicen-3-ol is sourced from PubChem (CID 162979727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).