(2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C28H47N3 — CID 23252245

About (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 23252245) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 23252245
• Molecular Formula: C28H47N3
• Molecular Weight: 425.71 g/mol
• Exact Mass: 425.38
• IUPAC Name: (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC1=C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C28H47N3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-20(4)26(30-31-29)17-28(21,6)25(22)14-15-27(23,24)5/h16,18-19,21-26H,7-15,17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1
• InChIKey: NWCACMNYGDWYQM-IAGOMVBCSA-N
• XLogP: 8.95
• TPSA: 48.76 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.71
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 23252245) is (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC1=C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is NWCACMNYGDWYQM-IAGOMVBCSA-N. The full InChI is InChI=1S/C28H47N3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-20(4)26(30-31-29)17-28(21,6)25(22)14-15-27(23,24)5/h16,18-19,21-26H,7-15,17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1.

What are the key properties of (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 425.71 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,9S,10R,13R,14S,17R)-2-azido-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 23252245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).