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

C23H36N2O4 — CID 123769539

IUPAC17-(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
SMILESC/N=C(\C)C1CCC2(O)C3=CC(=NOC)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C23H36N2O4/c1-13(24-4)14-7-9-23(28)16-10-18(25-29-5)17-11-19(26)20(27)12-21(17,2)15(16)6-8-22(14,23)3/h10,14-15,17,19-20,26-28H,6-9,11-12H2,1-5H3/b24-13+,25-18?
InChIKeyNCUCXARGVWRNAR-ZBZKSVKSSA-N
MW404.55 g/mol
LogP2.71
Rot. Bonds2

About 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

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 (PubChem CID 123769539) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID123769539
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name17-(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
SMILESC/N=C(\C)C1CCC2(O)C3=CC(=NOC)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C23H36N2O4/c1-13(24-4)14-7-9-23(28)16-10-18(25-29-5)17-11-19(26)20(27)12-21(17,2)15(16)6-8-22(14,23)3/h10,14-15,17,19-20,26-28H,6-9,11-12H2,1-5H3/b24-13+,25-18?
InChIKeyNCUCXARGVWRNAR-ZBZKSVKSSA-N
XLogP2.71
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\C)C1CCC2(O)C3=CC(=NOC)C4CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is NCUCXARGVWRNAR-ZBZKSVKSSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-13(24-4)14-7-9-23(28)16-10-18(25-29-5)17-11-19(26)20(27)12-21(17,2)15(16)6-8-22(14,23)3/h10,14-15,17,19-20,26-28H,6-9,11-12H2,1-5H3/b24-13+,25-18?.
What are the key properties of 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?
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 has a molecular weight of 404.55 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123769539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).