(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

C21H34N2O2 — CID 134424998

About (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 134424998) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

• Compound Name: (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• PubChem CID: 134424998
• Molecular Formula: C21H34N2O2
• Molecular Weight: 346.52 g/mol
• Exact Mass: 346.26
• IUPAC Name: (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• SMILES: C/C(=N\N)[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3C(O)CC21C
• InChI: InChI=1S/C21H34N2O2/c1-12(23-22)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(25)11-21(16,17)3/h4,14-19,24-25H,5-11,22H2,1-3H3/b23-12+/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1
• InChIKey: WRBIZSPPYHWXAL-CVVANTJKSA-N
• XLogP: 3.23
• TPSA: 78.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.52
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

The IUPAC name of (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 134424998) is (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

What is the SMILES notation for (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

The canonical SMILES for (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is C/C(=N\N)[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3C(O)CC21C.

What is the InChIKey of (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

The InChIKey is WRBIZSPPYHWXAL-CVVANTJKSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-12(23-22)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(25)11-21(16,17)3/h4,14-19,24-25H,5-11,22H2,1-3H3/b23-12+/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1.

What are the key properties of (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 346.52 g/mol, XLogP of 3.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 134424998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).