(8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C36H47N3O6S — CID 24948685

IUPAC(8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)N1CCOCC1)CC2=O
InChIInChI=1S/C36H47N3O6S/c1-36-13-12-31-30-11-9-28(37-27-5-3-6-29(24-27)46(42,43)39-16-20-45-21-17-39)22-25(30)8-10-32(31)35(36)26(23-33(36)40)4-2-7-34(41)38-14-18-44-19-15-38/h3,5-6,9,11,22,24,26,31-32,35,37H,2,4,7-8,10,12-21,23H2,1H3/t26-,31+,32+,35-,36+/m0/s1
InChIKeyVHMOEXOSFGUFMS-QJOPCUQZSA-N
MW649.85 g/mol
LogP5.13
Rot. Bonds8

About (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 24948685) has the molecular formula C36H47N3O6S and a molecular weight of 649.85 g/mol. Its IUPAC name is (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID24948685
Molecular FormulaC36H47N3O6S
Molecular Weight649.85 g/mol
Exact Mass649.32
IUPAC Name(8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)N1CCOCC1)CC2=O
InChIInChI=1S/C36H47N3O6S/c1-36-13-12-31-30-11-9-28(37-27-5-3-6-29(24-27)46(42,43)39-16-20-45-21-17-39)22-25(30)8-10-32(31)35(36)26(23-33(36)40)4-2-7-34(41)38-14-18-44-19-15-38/h3,5-6,9,11,22,24,26,31-32,35,37H,2,4,7-8,10,12-21,23H2,1H3/t26-,31+,32+,35-,36+/m0/s1
InChIKeyVHMOEXOSFGUFMS-QJOPCUQZSA-N
XLogP5.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

4-[(13S,15S)-17-fluoro-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-1-morpholin-4-ylbutan-1-one
CID 66859764
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
CID 137355042
4-[(13S)-17-(difluoromethylidene)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoyl bromide
CID 87181879
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 8008010
ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate
CID 143047610
3-[(13S,15R,17E)-3-chloro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-morpholin-4-yl-2-pyridinyl)propanamide
CID 137355329
1-morpholin-4-yl-2-(3-pyrrolidin-1-ylsulfonylanilino)ethanone
CID 4009166
N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278
2-(2,3-dihydro-1H-inden-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 86955219
1-morpholin-4-yl-2-(3-piperidin-1-ylsulfonylanilino)ethanone
CID 55345366
3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
CID 137354801

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 24948685) is (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)N1CCOCC1)CC2=O.
What is the InChIKey of (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VHMOEXOSFGUFMS-QJOPCUQZSA-N. The full InChI is InChI=1S/C36H47N3O6S/c1-36-13-12-31-30-11-9-28(37-27-5-3-6-29(24-27)46(42,43)39-16-20-45-21-17-39)22-25(30)8-10-32(31)35(36)26(23-33(36)40)4-2-7-34(41)38-14-18-44-19-15-38/h3,5-6,9,11,22,24,26,31-32,35,37H,2,4,7-8,10,12-21,23H2,1H3/t26-,31+,32+,35-,36+/m0/s1.
What are the key properties of (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 649.85 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15S)-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-3-(3-morpholin-4-ylsulfonylanilino)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24948685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).