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

C25H40N2O6 — CID 123765487

IUPAC17-[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
SMILESCOCCON=C(C)C1CCC2(O)C3=CC(=NOC)C4CC(O)C(O)CC4(C)C3CCC12C
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
InChIKeyUSTSJNXOHGGACZ-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.66
Rot. Bonds6

About 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

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 (PubChem CID 123765487) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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 CID123765487
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name17-[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
SMILESCOCCON=C(C)C1CCC2(O)C3=CC(=NOC)C4CC(O)C(O)CC4(C)C3CCC12C
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
InChIKeyUSTSJNXOHGGACZ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCON=C(C)C1CCC2(O)C3=CC(=NOC)C4CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of 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?
The InChIKey is USTSJNXOHGGACZ-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 123765487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).