[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

C25H36N6O6 — CID 134990877

IUPAC[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)OC/C(=N/NC(N)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C25H36N6O6/c1-13(32)37-12-19(29-31-22(27)35)25(36)9-7-17-16-5-4-14-10-15(28-30-21(26)34)6-8-23(14,2)20(16)18(33)11-24(17,25)3/h10,16-17,20,36H,4-9,11-12H2,1-3H3,(H3,26,30,34)(H3,27,31,35)/b28-15+,29-19-/t16-,17-,20+,23-,24-,25-/m0/s1
InChIKeyHPBNSTJLRYERLS-SASPUQSJSA-N
MW516.60 g/mol
LogP1.47
Rot. Bonds5

About [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 134990877) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID134990877
Molecular FormulaC25H36N6O6
Molecular Weight516.60 g/mol
Exact Mass516.27
IUPAC Name[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)OC/C(=N/NC(N)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C25H36N6O6/c1-13(32)37-12-19(29-31-22(27)35)25(36)9-7-17-16-5-4-14-10-15(28-30-21(26)34)6-8-23(14,2)20(16)18(33)11-24(17,25)3/h10,16-17,20,36H,4-9,11-12H2,1-3H3,(H3,26,30,34)(H3,27,31,35)/b28-15+,29-19-/t16-,17-,20+,23-,24-,25-/m0/s1
InChIKeyHPBNSTJLRYERLS-SASPUQSJSA-N
XLogP1.47
TPSA198.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate with MolForge

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Related Compounds

[(E)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(carbamoylamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 134990874
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
[(E)-[2-hydroxy-1-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)ethylidene]amino]thiourea
CID 54611260
[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-aminobutanoate
CID 171573351
[(E)-(10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]urea
CID 6030056
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,3,11-trioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90887761

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The IUPAC name of [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 134990877) is [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.
What is the SMILES notation for [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The canonical SMILES for [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is CC(=O)OC/C(=N/NC(N)=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The InChIKey is HPBNSTJLRYERLS-SASPUQSJSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-13(32)37-12-19(29-31-22(27)35)25(36)9-7-17-16-5-4-14-10-15(28-30-21(26)34)6-8-23(14,2)20(16)18(33)11-24(17,25)3/h10,16-17,20,36H,4-9,11-12H2,1-3H3,(H3,26,30,34)(H3,27,31,35)/b28-15+,29-19-/t16-,17-,20+,23-,24-,25-/m0/s1.
What are the key properties of [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
[(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 516.60 g/mol, XLogP of 1.47, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(carbamoylhydrazinylidene)-2-[(3E,8S,9S,10R,13S,14S,17R)-3-(carbamoylhydrazinylidene)-17-hydroxy-10,13-dimethyl-11-oxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 134990877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).