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

C23H35N3O4S — CID 135735790

IUPACN-[(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
SMILESC[C@]12CC(=N/O)/C(=N/NS(C)(=O)=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C23H35N3O4S/c1-20-13-18(25-28)17(24-26-31(4,29)30)11-19(20)23(9-10-23)12-14-15(20)5-7-21(2)16(14)6-8-22(21,3)27/h11,14-16,26-28H,5-10,12-13H2,1-4H3/b24-17+,25-18-/t14-,15+,16+,20-,21+,22+/m1/s1
InChIKeyKSMQDBKFDYMLGH-HBYRXLGLSA-N
MW449.62 g/mol
LogP3.44
Rot. Bonds2

About 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

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 (PubChem CID 135735790) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135735790
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-[(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
SMILESC[C@]12CC(=N/O)/C(=N/NS(C)(=O)=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C23H35N3O4S/c1-20-13-18(25-28)17(24-26-31(4,29)30)11-19(20)23(9-10-23)12-14-15(20)5-7-21(2)16(14)6-8-22(21,3)27/h11,14-16,26-28H,5-10,12-13H2,1-4H3/b24-17+,25-18-/t14-,15+,16+,20-,21+,22+/m1/s1
InChIKeyKSMQDBKFDYMLGH-HBYRXLGLSA-N
XLogP3.44
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.44
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-[(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 with MolForge

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Related Compounds

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
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,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
(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
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 70524641
2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
CID 4108831
(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 126968889
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC(=N/O)/C(=N/NS(C)(=O)=O)C=C1C1(CC1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of 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?
The InChIKey is KSMQDBKFDYMLGH-HBYRXLGLSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-20-13-18(25-28)17(24-26-31(4,29)30)11-19(20)23(9-10-23)12-14-15(20)5-7-21(2)16(14)6-8-22(21,3)27/h11,14-16,26-28H,5-10,12-13H2,1-4H3/b24-17+,25-18-/t14-,15+,16+,20-,21+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.62 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135735790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).