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

C22H35N3O4S — CID 173358384

IUPACN-[[(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
SMILESCC1C[C@@]2(C)[C@@H](CCC2(C)O)[C@@H]2CCC3=CC(=NNS(C)(=O)=O)C(=NO)C[C@]3(C)[C@H]12
InChIInChI=1S/C22H35N3O4S/c1-13-11-21(3)16(8-9-22(21,4)26)15-7-6-14-10-17(23-25-30(5,28)29)18(24-27)12-20(14,2)19(13)15/h10,13,15-16,19,25-27H,6-9,11-12H2,1-5H3/t13?,15-,16-,19+,20-,21-,22?/m0/s1
InChIKeyRCKCZVYHGLRCFO-XQRSHUJSSA-N
MW437.61 g/mol
LogP3.29
Rot. Bonds2

About 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

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 (PubChem CID 173358384) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID173358384
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC NameN-[[(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
SMILESCC1C[C@@]2(C)[C@@H](CCC2(C)O)[C@@H]2CCC3=CC(=NNS(C)(=O)=O)C(=NO)C[C@]3(C)[C@H]12
InChIInChI=1S/C22H35N3O4S/c1-13-11-21(3)16(8-9-22(21,4)26)15-7-6-14-10-17(23-25-30(5,28)29)18(24-27)12-20(14,2)19(13)15/h10,13,15-16,19,25-27H,6-9,11-12H2,1-5H3/t13?,15-,16-,19+,20-,21-,22?/m0/s1
InChIKeyRCKCZVYHGLRCFO-XQRSHUJSSA-N
XLogP3.29
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.29
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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-[[(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
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(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
(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
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,11,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970555
(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
(11S,17S)-11,17-dihydroxy-10,11,13,17-tetramethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138501891
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
17-hydroxy-17-(2-hydroxyacetyl)-10,11,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162304087

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C[C@@]2(C)[C@@H](CCC2(C)O)[C@@H]2CCC3=CC(=NNS(C)(=O)=O)C(=NO)C[C@]3(C)[C@H]12.
What is the InChIKey of 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?
The InChIKey is RCKCZVYHGLRCFO-XQRSHUJSSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-13-11-21(3)16(8-9-22(21,4)26)15-7-6-14-10-17(23-25-30(5,28)29)18(24-27)12-20(14,2)19(13)15/h10,13,15-16,19,25-27H,6-9,11-12H2,1-5H3/t13?,15-,16-,19+,20-,21-,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.61 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173358384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).