(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

C27H43N3O6 — CID 118530165

IUPAC(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
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](/C(CN4CCOCC4)=N\OC)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C27H43N3O6/c1-25-15-24(32)23(31)14-20(25)21(28-34-3)13-19-17(25)5-7-26(2)18(6-8-27(19,26)33)22(29-35-4)16-30-9-11-36-12-10-30/h13,17-18,20,23-24,31-33H,5-12,14-16H2,1-4H3/b28-21+,29-22-/t17?,18-,20+,23-,24+,25-,26-,27-/m1/s1
InChIKeyQLQNGOLQGZGAAC-NYSFBWSUSA-N
MW505.66 g/mol
LogP1.96
Rot. Bonds5

About (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

(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 (PubChem CID 118530165) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118530165
Molecular FormulaC27H43N3O6
Molecular Weight505.66 g/mol
Exact Mass505.32
IUPAC Name(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
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](/C(CN4CCOCC4)=N\OC)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C27H43N3O6/c1-25-15-24(32)23(31)14-20(25)21(28-34-3)13-19-17(25)5-7-26(2)18(6-8-27(19,26)33)22(29-35-4)16-30-9-11-36-12-10-30/h13,17-18,20,23-24,31-33H,5-12,14-16H2,1-4H3/b28-21+,29-22-/t17?,18-,20+,23-,24+,25-,26-,27-/m1/s1
InChIKeyQLQNGOLQGZGAAC-NYSFBWSUSA-N
XLogP1.96
TPSA116.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C1\C=C2C(CC[C@]3(C)[C@@H](/C(CN4CCOCC4)=N\OC)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is QLQNGOLQGZGAAC-NYSFBWSUSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-25-15-24(32)23(31)14-20(25)21(28-34-3)13-19-17(25)5-7-26(2)18(6-8-27(19,26)33)22(29-35-4)16-30-9-11-36-12-10-30/h13,17-18,20,23-24,31-33H,5-12,14-16H2,1-4H3/b28-21+,29-22-/t17?,18-,20+,23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.66 g/mol, XLogP of 1.96, 5 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)-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 is sourced from PubChem (CID 118530165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).