(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one

C30H50O2 — CID 44584305

IUPAC(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CCC(=O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C30H50O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h20-22,32H,9-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1
InChIKeyVDDQBWVPLYWMBF-VAKVGTBTSA-N
MW442.73 g/mol
LogP7.57
Rot. Bonds

About (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one

(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one (PubChem CID 44584305) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one.

Molecular Properties

Compound Name(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one
PubChem CID44584305
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CCC(=O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C30H50O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h20-22,32H,9-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1
InChIKeyVDDQBWVPLYWMBF-VAKVGTBTSA-N
XLogP7.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one 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

2Alpha-Hydroxyfriedelan-3-One
CID 21596125
Maytenonic acid
CID 169521
Canophyllol
CID 7330581
Coriandrinonediol
CID 131752470
(4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 44576122
(3S,4aR,6aR,6aS,6bS,8aR,12aR,14S,14aR,14bS)-3,6a,14-trihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-13-one
CID 102194704
2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 343427
29-Hydroxyfriedelan-3-one
CID 14108943
28,29-Dihydroxyfriedelan-3-one
CID 21636460
(4R,4aS,6aS,6aS,6bR,8aR,11S,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 21636461
Wilfolic acid C
CID 44559659
Zeylanol
CID 44575289

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one?
The IUPAC name of (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one (CID 44584305) is (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one.
What is the SMILES notation for (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one?
The canonical SMILES for (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one is CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CCC(=O)[C@@]5(C)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one?
The InChIKey is VDDQBWVPLYWMBF-VAKVGTBTSA-N. The full InChI is InChI=1S/C30H50O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h20-22,32H,9-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1.
What are the key properties of (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one?
(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one has a molecular weight of 442.73 g/mol, XLogP of 7.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one is sourced from PubChem (CID 44584305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).