(3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

C19H31N3O — CID 11871994

About (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

(3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 11871994) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 11871994
• Molecular Formula: C19H31N3O
• Molecular Weight: 317.48 g/mol
• Exact Mass: 317.25
• IUPAC Name: (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@H]1[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C19H31N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-17,23H,3-11H2,1-2H3/t12-,13+,14-,15+,16-,17+,18-,19-/m0/s1
• InChIKey: ZVAWIXZNDBDOPI-MQJSTHQHSA-N
• XLogP: 5.07
• TPSA: 68.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	317.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 11871994) is (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@H]1[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is ZVAWIXZNDBDOPI-MQJSTHQHSA-N. The full InChI is InChI=1S/C19H31N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-17,23H,3-11H2,1-2H3/t12-,13+,14-,15+,16-,17+,18-,19-/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol?

(3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 317.48 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13S,14R,17R)-3-azido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 11871994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).