N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide

C23H35N3O4S — CID 173340544

IUPACN-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide
SMILESC=CC1CC2=CC(=NNS(C)(=O)=O)C(=NO)C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12
InChIInChI=1S/C23H35N3O4S/c1-6-14-11-15-12-18(24-26-31(5,29)30)19(25-28)13-21(15,2)16-7-9-22(3)17(20(14)16)8-10-23(22,4)27/h6,12,14,16-17,20,26-28H,1,7-11,13H2,2-5H3/t14?,16-,17+,20-,21+,22+,23?/m1/s1
InChIKeyVXNGIFICRSGTJY-NBDMYUTRSA-N
MW449.62 g/mol
LogP3.46
Rot. Bonds3

About N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide

N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide (PubChem CID 173340544) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide.

Molecular Properties

Compound NameN-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide
PubChem CID173340544
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide
SMILESC=CC1CC2=CC(=NNS(C)(=O)=O)C(=NO)C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12
InChIInChI=1S/C23H35N3O4S/c1-6-14-11-15-12-18(24-26-31(5,29)30)19(25-28)13-21(15,2)16-7-9-22(3)17(20(14)16)8-10-23(22,4)27/h6,12,14,16-17,20,26-28H,1,7-11,13H2,2-5H3/t14?,16-,17+,20-,21+,22+,23?/m1/s1
InChIKeyVXNGIFICRSGTJY-NBDMYUTRSA-N
XLogP3.46
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide with MolForge

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Related Compounds

N-[(E)-[(2Z,8R,9S,10R,13S,14S,17S)-17-hydroxy-2-hydroxyimino-10,13,17-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-6,1'-cyclopropane]-3-ylidene]amino]methanesulfonamide
CID 135735790
N-[[(8S,9R,10R,13S,14S)-17-hydroxy-2-hydroxyimino-10,11,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide
CID 173358384
(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-10,13,17-trimethyl-2-nitroso-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57319911
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2,4-bis(hydroxyimino)-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131877629
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
CID 20743364
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(1S,2R,5S,6R,9S,10S,13S)-17-amino-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
CID 92961481
(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57376006

Frequently Asked Questions

What is the IUPAC name of N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide?
The IUPAC name of N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide (CID 173340544) is N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide.
What is the SMILES notation for N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide?
The canonical SMILES for N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide is C=CC1CC2=CC(=NNS(C)(=O)=O)C(=NO)C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CCC3(C)O)[C@H]12.
What is the InChIKey of N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide?
The InChIKey is VXNGIFICRSGTJY-NBDMYUTRSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-6-14-11-15-12-18(24-26-31(5,29)30)19(25-28)13-21(15,2)16-7-9-22(3)17(20(14)16)8-10-23(22,4)27/h6,12,14,16-17,20,26-28H,1,7-11,13H2,2-5H3/t14?,16-,17+,20-,21+,22+,23?/m1/s1.
What are the key properties of N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide?
N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide has a molecular weight of 449.62 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8R,9R,10R,13S,14S)-7-ethenyl-17-hydroxy-2-hydroxyimino-10,13,17-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ylidene]amino]methanesulfonamide is sourced from PubChem (CID 173340544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).