(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol

C28H47N3O6 — CID 138511368

IUPAC(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
SMILESCCOCCN(C)C/C(=N/OC)[C@H]1CC[C@@]2(O)C3=C/C(=N\OC)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H47N3O6/c1-7-37-13-12-31(4)17-23(30-36-6)19-9-11-28(34)20-14-22(29-35-5)21-15-24(32)25(33)16-26(21,2)18(20)8-10-27(19,28)3/h14,18-19,21,24-25,32-34H,7-13,15-17H2,1-6H3/b29-22+,30-23-/t18?,19-,21+,24-,25+,26-,27-,28-/m1/s1
InChIKeyPRBXNKKWEOCLMH-XPYJKPANSA-N
MW521.70 g/mol
LogP2.60
Rot. Bonds9

About (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol

(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol (PubChem CID 138511368) has the molecular formula C28H47N3O6 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol.

Molecular Properties

Compound Name(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
PubChem CID138511368
Molecular FormulaC28H47N3O6
Molecular Weight521.70 g/mol
Exact Mass521.35
IUPAC Name(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
SMILESCCOCCN(C)C/C(=N/OC)[C@H]1CC[C@@]2(O)C3=C/C(=N\OC)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H47N3O6/c1-7-37-13-12-31(4)17-23(30-36-6)19-9-11-28(34)20-14-22(29-35-5)21-15-24(32)25(33)16-26(21,2)18(20)8-10-27(19,28)3/h14,18-19,21,24-25,32-34H,7-13,15-17H2,1-6H3/b29-22+,30-23-/t18?,19-,21+,24-,25+,26-,27-,28-/m1/s1
InChIKeyPRBXNKKWEOCLMH-XPYJKPANSA-N
XLogP2.60
TPSA116.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol with MolForge

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Related Compounds

(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 118529957
17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 123666323
(2S,3R,5R,6E,10R,13R,14S)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 130306072
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2-fluoropropylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 138511473
(3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 172954081
N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 118529955
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[1-(2,2-dimethoxyethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 118529959
(2S,3R,5R,6E,10R,13R,14S,17S)-6-methoxyimino-17-[(E)-N-methoxy-C-(morpholin-4-ylmethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 118530165
17-[N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 123765487
17-(C,N-dimethylcarbonimidoyl)-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 123769539
(2S,3R,5R,6E,10R,13R,14S,17S)-6-hydroxyimino-10,13-dimethyl-17-[(Z)-C-methyl-N-(3-methylbut-2-enoxy)carbonimidoyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 130303991
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 130304003

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The IUPAC name of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol (CID 138511368) is (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol.
What is the SMILES notation for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The canonical SMILES for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol is CCOCCN(C)C/C(=N/OC)[C@H]1CC[C@@]2(O)C3=C/C(=N\OC)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
The InChIKey is PRBXNKKWEOCLMH-XPYJKPANSA-N. The full InChI is InChI=1S/C28H47N3O6/c1-7-37-13-12-31(4)17-23(30-36-6)19-9-11-28(34)20-14-22(29-35-5)21-15-24(32)25(33)16-26(21,2)18(20)8-10-27(19,28)3/h14,18-19,21,24-25,32-34H,7-13,15-17H2,1-6H3/b29-22+,30-23-/t18?,19-,21+,24-,25+,26-,27-,28-/m1/s1.
What are the key properties of (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol?
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol has a molecular weight of 521.70 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol is sourced from PubChem (CID 138511368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).