(13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C22H29NO2 — CID 142945010

About (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 142945010) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 142945010
• Molecular Formula: C22H29NO2
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.22
• IUPAC Name: (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC(C)/C=C1\CC2C3CCc4cc(N=O)ccc4C3CC[C@]2(C)[C@H]1O
• InChI: InChI=1S/C22H29NO2/c1-13(2)10-15-12-20-19-6-4-14-11-16(23-25)5-7-17(14)18(19)8-9-22(20,3)21(15)24/h5,7,10-11,13,18-21,24H,4,6,8-9,12H2,1-3H3/b15-10+/t18?,19?,20?,21-,22-/m0/s1
• InChIKey: GOMCMKFRYXPOTF-QHMVYYSYSA-N
• XLogP: 5.49
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 142945010) is (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC(C)/C=C1\CC2C3CCc4cc(N=O)ccc4C3CC[C@]2(C)[C@H]1O.

What is the InChIKey of (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is GOMCMKFRYXPOTF-QHMVYYSYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-13(2)10-15-12-20-19-6-4-14-11-16(23-25)5-7-17(14)18(19)8-9-22(20,3)21(15)24/h5,7,10-11,13,18-21,24H,4,6,8-9,12H2,1-3H3/b15-10+/t18?,19?,20?,21-,22-/m0/s1.

What are the key properties of (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

(13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 339.48 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,16E,17S)-13-methyl-16-(2-methylpropylidene)-3-nitroso-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 142945010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).