(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane

C27H48O — CID 142254799

IUPAC(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane
SMILESCC.CC[C@@]1(C)CCC2[C@@H](C(CCCC(C)C)CC3=CC(=O)CC[C@@]32C)C1C
InChIInChI=1S/C25H42O.C2H6/c1-7-24(5)13-12-22-23(18(24)4)19(10-8-9-17(2)3)15-20-16-21(26)11-14-25(20,22)6;1-2/h16-19,22-23H,7-15H2,1-6H3;1-2H3/t18?,19?,22?,23-,24+,25+;/m1./s1
InChIKeyXVQVWOCYFTULFQ-POHGPXNQSA-N
MW388.68 g/mol
LogP8.23
Rot. Bonds5

About (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane

(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane (PubChem CID 142254799) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane.

Molecular Properties

Compound Name(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane
PubChem CID142254799
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane
SMILESCC.CC[C@@]1(C)CCC2[C@@H](C(CCCC(C)C)CC3=CC(=O)CC[C@@]32C)C1C
InChIInChI=1S/C25H42O.C2H6/c1-7-24(5)13-12-22-23(18(24)4)19(10-8-9-17(2)3)15-20-16-21(26)11-14-25(20,22)6;1-2/h16-19,22-23H,7-15H2,1-6H3;1-2H3/t18?,19?,22?,23-,24+,25+;/m1./s1
InChIKeyXVQVWOCYFTULFQ-POHGPXNQSA-N
XLogP8.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane with MolForge

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Related Compounds

7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67930649
(7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 15293082
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143419656
(7R,8R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031320
9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide
CID 57141309
3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
CID 142417137
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7-[(E)-4-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164622599

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane?
The IUPAC name of (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane (CID 142254799) is (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane.
What is the SMILES notation for (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane?
The canonical SMILES for (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane is CC.CC[C@@]1(C)CCC2[C@@H](C(CCCC(C)C)CC3=CC(=O)CC[C@@]32C)C1C.
What is the InChIKey of (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane?
The InChIKey is XVQVWOCYFTULFQ-POHGPXNQSA-N. The full InChI is InChI=1S/C25H42O.C2H6/c1-7-24(5)13-12-22-23(18(24)4)19(10-8-9-17(2)3)15-20-16-21(26)11-14-25(20,22)6;1-2/h16-19,22-23H,7-15H2,1-6H3;1-2H3/t18?,19?,22?,23-,24+,25+;/m1./s1.
What are the key properties of (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane?
(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane has a molecular weight of 388.68 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane is sourced from PubChem (CID 142254799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).