(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

C26H40N2O5 — CID 130303991

IUPAC(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
SMILESCC(C)=CCO/N=C(/C)[C@H]1CC[C@@]2(O)C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C26H40N2O5/c1-15(2)8-11-33-28-16(3)17-7-10-26(31)19-12-21(27-32)20-13-22(29)23(30)14-24(20,4)18(19)6-9-25(17,26)5/h8,12,17-18,20,22-23,29-32H,6-7,9-11,13-14H2,1-5H3/b27-21+,28-16-/t17-,18?,20+,22-,23+,24-,25-,26-/m1/s1
InChIKeyHDTGAMLDEVKYBD-HLEYOTIESA-N
MW460.62 g/mol
LogP3.81
Rot. Bonds4

About (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

(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 (PubChem CID 130303991) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130303991
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name(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
SMILESCC(C)=CCO/N=C(/C)[C@H]1CC[C@@]2(O)C3=C/C(=N\O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C26H40N2O5/c1-15(2)8-11-33-28-16(3)17-7-10-26(31)19-12-21(27-32)20-13-22(29)23(30)14-24(20,4)18(19)6-9-25(17,26)5/h8,12,17-18,20,22-23,29-32H,6-7,9-11,13-14H2,1-5H3/b27-21+,28-16-/t17-,18?,20+,22-,23+,24-,25-,26-/m1/s1
InChIKeyHDTGAMLDEVKYBD-HLEYOTIESA-N
XLogP3.81
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCO/N=C(/C)[C@H]1CC[C@@]2(O)C3=C/C(=N\O)[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)-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?
The InChIKey is HDTGAMLDEVKYBD-HLEYOTIESA-N. The full InChI is InChI=1S/C26H40N2O5/c1-15(2)8-11-33-28-16(3)17-7-10-26(31)19-12-21(27-32)20-13-22(29)23(30)14-24(20,4)18(19)6-9-25(17,26)5/h8,12,17-18,20,22-23,29-32H,6-7,9-11,13-14H2,1-5H3/b27-21+,28-16-/t17-,18?,20+,22-,23+,24-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.62 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130303991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).