N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide

C29H32N2O4S — CID 134961320

IUPACN-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide
SMILESCN(c1oc(-c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)nc1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H32N2O4S/c1-29-16-15-22-21-11-10-20(17-19(21)9-12-23(22)24(29)13-14-25(29)32)27-30-26(18-7-5-4-6-8-18)28(35-27)31(2)36(3,33)34/h4-8,10-11,17,22-24H,9,12-16H2,1-3H3/t22-,23-,24+,29+/m1/s1
InChIKeyRIUNOGOKHITPKG-CHCBTGSZSA-N
MW504.65 g/mol
LogP5.83
Rot. Bonds4

About N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide

N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide (PubChem CID 134961320) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide
PubChem CID134961320
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC NameN-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide
SMILESCN(c1oc(-c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)nc1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H32N2O4S/c1-29-16-15-22-21-11-10-20(17-19(21)9-12-23(22)24(29)13-14-25(29)32)27-30-26(18-7-5-4-6-8-18)28(35-27)31(2)36(3,33)34/h4-8,10-11,17,22-24H,9,12-16H2,1-3H3/t22-,23-,24+,29+/m1/s1
InChIKeyRIUNOGOKHITPKG-CHCBTGSZSA-N
XLogP5.83
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide with MolForge

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Related Compounds

(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
5-butyl-6-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-3-phenylpyran-2-one
CID 164678660
(8R,9S,13S,14S)-13-methyl-3-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 135030788
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide (CID 134961320) is N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide is CN(c1oc(-c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)nc1-c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide?
The InChIKey is RIUNOGOKHITPKG-CHCBTGSZSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-29-16-15-22-21-11-10-20(17-19(21)9-12-23(22)24(29)13-14-25(29)32)27-30-26(18-7-5-4-6-8-18)28(35-27)31(2)36(3,33)34/h4-8,10-11,17,22-24H,9,12-16H2,1-3H3/t22-,23-,24+,29+/m1/s1.
What are the key properties of N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide?
N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide has a molecular weight of 504.65 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-4-phenyl-1,3-oxazol-5-yl]methanesulfonamide is sourced from PubChem (CID 134961320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).