(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H39NO — CID 162917378

IUPAC(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=N[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h15,17,20-24H,5-14H2,1-4H3/t17-,20+,21+,22-,23-,24+,25+,26+/m0/s1
InChIKeyMIMZOPGRBINHSA-AHYACGCLSA-N
MW381.60 g/mol
LogP6.39
Rot. Bonds2

About (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162917378) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID162917378
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=N[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h15,17,20-24H,5-14H2,1-4H3/t17-,20+,21+,22-,23-,24+,25+,26+/m0/s1
InChIKeyMIMZOPGRBINHSA-AHYACGCLSA-N
XLogP6.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole
CID 154398110
17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146700737
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 14102734
(2R)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11461614
(2S)-2-[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87479096
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71263294
(9S,10R,13S,17R)-17-[(1S)-1-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71263291
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-trimethylsilyloxyethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91709817
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 162917378) is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1=N[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MIMZOPGRBINHSA-AHYACGCLSA-N. The full InChI is InChI=1S/C26H39NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h15,17,20-24H,5-14H2,1-4H3/t17-,20+,21+,22-,23-,24+,25+,26+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 381.60 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162917378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).