(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one

C33H52O3 — CID 142521842

IUPAC(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
SMILESCC(C)[C@@H](C)CC(=O)[C@@H](C)C1CCC2C3=CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H52O3/c1-21(2)22(3)19-30(34)23(4)27-12-13-28-26-11-10-24-20-25(36-31-9-7-8-18-35-31)14-16-32(24,5)29(26)15-17-33(27,28)6/h10-11,21-23,25,27-29,31H,7-9,12-20H2,1-6H3/t22-,23-,25-,27?,28?,29?,31?,32-,33+/m0/s1
InChIKeyMOMFJXRMZRKESF-KEBYBHBJSA-N
MW496.78 g/mol
LogP8.28
Rot. Bonds7

About (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one

(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one (PubChem CID 142521842) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
PubChem CID142521842
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
SMILESCC(C)[C@@H](C)CC(=O)[C@@H](C)C1CCC2C3=CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H52O3/c1-21(2)22(3)19-30(34)23(4)27-12-13-28-26-11-10-24-20-25(36-31-9-7-8-18-35-31)14-16-32(24,5)29(26)15-17-33(27,28)6/h10-11,21-23,25,27-29,31H,7-9,12-20H2,1-6H3/t22-,23-,25-,27?,28?,29?,31?,32-,33+/m0/s1
InChIKeyMOMFJXRMZRKESF-KEBYBHBJSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
CID 146565854
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 54405366
[(3S,9S,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10970391
2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate
CID 139747219
ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate
CID 139747214
2-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 164929820
(1S,3R,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-(oxan-2-yloxy)ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 10070536
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031969
(3R,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-3-(oxan-3-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 70528825
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(Z,2R)-6-methyl-6-(oxan-2-yloxy)-5-oxohept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 102122512

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one?
The IUPAC name of (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one (CID 142521842) is (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one.
What is the SMILES notation for (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one?
The canonical SMILES for (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one is CC(C)[C@@H](C)CC(=O)[C@@H](C)C1CCC2C3=CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one?
The InChIKey is MOMFJXRMZRKESF-KEBYBHBJSA-N. The full InChI is InChI=1S/C33H52O3/c1-21(2)22(3)19-30(34)23(4)27-12-13-28-26-11-10-24-20-25(36-31-9-7-8-18-35-31)14-16-32(24,5)29(26)15-17-33(27,28)6/h10-11,21-23,25,27-29,31H,7-9,12-20H2,1-6H3/t22-,23-,25-,27?,28?,29?,31?,32-,33+/m0/s1.
What are the key properties of (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one?
(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one has a molecular weight of 496.78 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one is sourced from PubChem (CID 142521842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).