2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one

C34H40N3O7P — CID 91130815

IUPAC2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CP(=O)(N3CCOC3=O)N3OCCC3=O)[C@@H]3CC=C4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H40N3O7P/c1-33-21-28(22-4-7-24(8-5-22)35(2)3)31-26-11-9-25(38)20-23(26)6-10-27(31)29(33)12-14-34(33,41)15-19-45(42,36-16-18-43-32(36)40)37-30(39)13-17-44-37/h4-8,27-29,41H,9-14,16-18,20-21H2,1-3H3/t27-,28+,29-,33-,34+,45?/m0/s1
InChIKeyBGAUTARPRFYMMZ-UJJIZMHRSA-N
MW633.68 g/mol
LogP5.15
Rot. Bonds4

About 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one

2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one (PubChem CID 91130815) has the molecular formula C34H40N3O7P and a molecular weight of 633.68 g/mol. Its IUPAC name is 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one
PubChem CID91130815
Molecular FormulaC34H40N3O7P
Molecular Weight633.68 g/mol
Exact Mass633.26
IUPAC Name2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CP(=O)(N3CCOC3=O)N3OCCC3=O)[C@@H]3CC=C4CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H40N3O7P/c1-33-21-28(22-4-7-24(8-5-22)35(2)3)31-26-11-9-25(38)20-23(26)6-10-27(31)29(33)12-14-34(33,41)15-19-45(42,36-16-18-43-32(36)40)37-30(39)13-17-44-37/h4-8,27-29,41H,9-14,16-18,20-21H2,1-3H3/t27-,28+,29-,33-,34+,45?/m0/s1
InChIKeyBGAUTARPRFYMMZ-UJJIZMHRSA-N
XLogP5.15
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one with MolForge

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Related Compounds

(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 91071862
(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91484403
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378
(8S,11S,13R,14S,17R)-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 6604445
(8R,11S,13S,14S,17R)-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 139025155
(13R,17S)-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 11743390
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 90946757
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
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(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 90720611
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57287719
(3S,8S,11R,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163071208

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one?
The IUPAC name of 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one (CID 91130815) is 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one is CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CP(=O)(N3CCOC3=O)N3OCCC3=O)[C@@H]3CC=C4CC(=O)CCC4=C32)cc1.
What is the InChIKey of 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one?
The InChIKey is BGAUTARPRFYMMZ-UJJIZMHRSA-N. The full InChI is InChI=1S/C34H40N3O7P/c1-33-21-28(22-4-7-24(8-5-22)35(2)3)31-26-11-9-25(38)20-23(26)6-10-27(31)29(33)12-14-34(33,41)15-19-45(42,36-16-18-43-32(36)40)37-30(39)13-17-44-37/h4-8,27-29,41H,9-14,16-18,20-21H2,1-3H3/t27-,28+,29-,33-,34+,45?/m0/s1.
What are the key properties of 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one?
2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one has a molecular weight of 633.68 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one is sourced from PubChem (CID 91130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).