(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol

C21H32N4O — CID 51851991

IUPAC(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC/C(=N\N)[C@@]1(O)CC[C@@H]2[C@H]3C=CC4=C/C(=N\N)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H32N4O/c1-13(24-22)21(26)11-8-18-16-5-4-14-12-15(25-23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,26H,6-11,22-23H2,1-3H3/b24-13+,25-15-/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyGUIUGRNHIOQLSU-LIYWTEQUSA-N
MW356.51 g/mol
LogP3.11
Rot. Bonds1

About (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol

(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 51851991) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID51851991
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC/C(=N\N)[C@@]1(O)CC[C@@H]2[C@H]3C=CC4=C/C(=N\N)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C21H32N4O/c1-13(24-22)21(26)11-8-18-16-5-4-14-12-15(25-23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,26H,6-11,22-23H2,1-3H3/b24-13+,25-15-/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyGUIUGRNHIOQLSU-LIYWTEQUSA-N
XLogP3.11
TPSA96.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(3Z,10R,13S,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 17376390
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67753110
3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 2825536
ethyl N-[[(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]carbamate
CID 129448198
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
methyl (8R,9S,10R,13S,14S,17S)-17-(acetyloxymethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70017227
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
3-[(8S,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 162018564
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278

Frequently Asked Questions

What is the IUPAC name of (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 51851991) is (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol is C/C(=N\N)[C@@]1(O)CC[C@@H]2[C@H]3C=CC4=C/C(=N\N)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is GUIUGRNHIOQLSU-LIYWTEQUSA-N. The full InChI is InChI=1S/C21H32N4O/c1-13(24-22)21(26)11-8-18-16-5-4-14-12-15(25-23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,26H,6-11,22-23H2,1-3H3/b24-13+,25-15-/t16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 356.51 g/mol, XLogP of 3.11, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 51851991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).