1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C31H43NO2 — CID 10551982

IUPAC1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H43NO2/c1-21(33)26-12-13-27-25-11-8-23-20-31(34,17-14-22-6-9-24(10-7-22)32(4)5)19-18-29(23,2)28(25)15-16-30(26,27)3/h6-7,9-10,23,25-28,34H,8,11-13,15-16,18-20H2,1-5H3/t23-,25+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKeyDEVJQRDKXPFPPJ-JRARSMPTSA-N
MW461.69 g/mol
LogP6.08
Rot. Bonds2

About 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10551982) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10551982
Molecular FormulaC31H43NO2
Molecular Weight461.69 g/mol
Exact Mass461.33
IUPAC Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H43NO2/c1-21(33)26-12-13-27-25-11-8-23-20-31(34,17-14-22-6-9-24(10-7-22)32(4)5)19-18-29(23,2)28(25)15-16-30(26,27)3/h6-7,9-10,23,25-28,34H,8,11-13,15-16,18-20H2,1-5H3/t23-,25+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKeyDEVJQRDKXPFPPJ-JRARSMPTSA-N
XLogP6.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

Mifepristone
CID 55245
Onapristone
CID 5311505
Ulipristal
CID 13559281
Metapristone
CID 10070462
Oric-101
CID 134415769
Aglepristone
CID 14153279
Org 31710
CID 164090
11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 4196
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CID 129304758
11-ent-Mifepristone
CID 6604870
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-[6-hydroxyhexyl(methyl)amino]phenyl]-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 25233402
6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanal
CID 25233403

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 10551982) is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is DEVJQRDKXPFPPJ-JRARSMPTSA-N. The full InChI is InChI=1S/C31H43NO2/c1-21(33)26-12-13-27-25-11-8-23-20-31(34,17-14-22-6-9-24(10-7-22)32(4)5)19-18-29(23,2)28(25)15-16-30(26,27)3/h6-7,9-10,23,25-28,34H,8,11-13,15-16,18-20H2,1-5H3/t23-,25+,26-,27+,28+,29+,30-,31-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 461.69 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-[4-(dimethylamino)phenyl]ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10551982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).