(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

C25H40N2O6 — CID 130304003

IUPAC(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
SMILESCOCCO/N=C(/C)[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/C25H40N2O6/c1-15(26-33-11-10-31-4)16-7-9-25(30)18-12-20(27-32-5)19-13-21(28)22(29)14-23(19,2)17(18)6-8-24(16,25)3/h12,16-17,19,21-22,28-30H,6-11,13-14H2,1-5H3/b26-15-,27-20+/t16-,17?,19+,21-,22+,23-,24-,25-/m1/s1
InChIKeyUSTSJNXOHGGACZ-YRQSAMSBSA-N
MW464.60 g/mol
LogP2.66
Rot. Bonds6

About (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

(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 (PubChem CID 130304003) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130304003
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name(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
SMILESCOCCO/N=C(/C)[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/C25H40N2O6/c1-15(26-33-11-10-31-4)16-7-9-25(30)18-12-20(27-32-5)19-13-21(28)22(29)14-23(19,2)17(18)6-8-24(16,25)3/h12,16-17,19,21-22,28-30H,6-11,13-14H2,1-5H3/b26-15-,27-20+/t16-,17?,19+,21-,22+,23-,24-,25-/m1/s1
InChIKeyUSTSJNXOHGGACZ-YRQSAMSBSA-N
XLogP2.66
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCO/N=C(/C)[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-[(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?
The InChIKey is USTSJNXOHGGACZ-YRQSAMSBSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-15(26-33-11-10-31-4)16-7-9-25(30)18-12-20(27-32-5)19-13-21(28)22(29)14-23(19,2)17(18)6-8-24(16,25)3/h12,16-17,19,21-22,28-30H,6-11,13-14H2,1-5H3/b26-15-,27-20+/t16-,17?,19+,21-,22+,23-,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.60 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130304003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).