[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H46O2 — CID 125031064

IUPAC[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1
InChIInChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,13,19-20,22-23,25,27H,7-10,12,14-18H2,1-6H3/t20-,22+,23-,25+,27-,28+,29-/m1/s1
InChIKeyLKBQYPDBPYLWJW-NSNMAPFWSA-N
MW426.69 g/mol
LogP7.88
Rot. Bonds6

About [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125031064) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125031064
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1
InChIInChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,13,19-20,22-23,25,27H,7-10,12,14-18H2,1-6H3/t20-,22+,23-,25+,27-,28+,29-/m1/s1
InChIKeyLKBQYPDBPYLWJW-NSNMAPFWSA-N
XLogP7.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14035700
[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67640476
[(8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22296132
[(3S,5R,7R,9R,10S,13R,15S,17R)-7,15-diacetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91709766
(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22213306
[(3S,5S,6S,10S,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10972937
methyl (4S)-4-[(3R,5R,10S,13R,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124924730
[(5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 22296678
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
[(3R,5S,7S,8R,9R,10S,13S,14R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034558
[(5S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427288

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 125031064) is [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3C4=CC[C@@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1.
What is the InChIKey of [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LKBQYPDBPYLWJW-NSNMAPFWSA-N. The full InChI is InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,13,19-20,22-23,25,27H,7-10,12,14-18H2,1-6H3/t20-,22+,23-,25+,27-,28+,29-/m1/s1.
What are the key properties of [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 426.69 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125031064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).