(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one

C29H40O2 — CID 145301000

IUPAC(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one
SMILESCC[C@]1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3C2C1
InChIInChI=1S/C29H40O2/c1-7-26(3)12-13-27(4)14-15-29(6)20(22(27)17-26)10-11-28(5)21-16-23(30)25(31)18(2)19(21)8-9-24(28)29/h8-9,16,20,22,31H,7,10-15,17H2,1-6H3/t20?,22?,26-,27?,28?,29?/m1/s1
InChIKeyJBPAPVGLAZBLJJ-BOGORIHLSA-N
MW420.64 g/mol
LogP7.63
Rot. Bonds1

About (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one

(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one (PubChem CID 145301000) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one.

Molecular Properties

Compound Name(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one
PubChem CID145301000
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one
SMILESCC[C@]1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3C2C1
InChIInChI=1S/C29H40O2/c1-7-26(3)12-13-27(4)14-15-29(6)20(22(27)17-26)10-11-28(5)21-16-23(30)25(31)18(2)19(21)8-9-24(28)29/h8-9,16,20,22,31H,7,10-15,17H2,1-6H3/t20?,22?,26-,27?,28?,29?/m1/s1
InChIKeyJBPAPVGLAZBLJJ-BOGORIHLSA-N
XLogP7.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-3,4,5,6,13,14,14a,14b-octahydro-1H-picen-2-yl)-2-methylpropanamide
CID 145301040
N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934972
3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one;N-methylmethanesulfinamide
CID 145301037
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(6aS,6bS,8aS,11R,12aR,14aR)-11-[(dimethylamino)methyl]-6a-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146609988
formic acid;3-methoxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 144934959
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 170196358
N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide
CID 146610466
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
CID 138623383
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 129067587

Frequently Asked Questions

What is the IUPAC name of (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one?
The IUPAC name of (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one (CID 145301000) is (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one.
What is the SMILES notation for (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one?
The canonical SMILES for (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one is CC[C@]1(C)CCC2(C)CCC3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)C4(C)CCC3C2C1.
What is the InChIKey of (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one?
The InChIKey is JBPAPVGLAZBLJJ-BOGORIHLSA-N. The full InChI is InChI=1S/C29H40O2/c1-7-26(3)12-13-27(4)14-15-29(6)20(22(27)17-26)10-11-28(5)21-16-23(30)25(31)18(2)19(21)8-9-24(28)29/h8-9,16,20,22,31H,7,10-15,17H2,1-6H3/t20?,22?,26-,27?,28?,29?/m1/s1.
What are the key properties of (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one?
(11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one has a molecular weight of 420.64 g/mol, XLogP of 7.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydro-6aH-picen-2-one is sourced from PubChem (CID 145301000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).