(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C49H65N9O4 — CID 132524711

About (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 132524711) has the molecular formula C49H65N9O4 and a molecular weight of 844.12 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 132524711
• Molecular Formula: C49H65N9O4
• Molecular Weight: 844.12 g/mol
• Exact Mass: 843.52
• IUPAC Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C
• InChI: InChI=1S/C49H65N9O4/c1-35(14-13-28-62-49(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38)41-21-22-42-46-43(34-45(48(41,42)3)61-31-27-55-58-52)47(2)24-23-40(59-29-25-53-56-50)32-39(47)33-44(46)60-30-26-54-57-51/h4-12,15-20,35,39-46H,13-14,21-34H2,1-3H3/t35-,39+,40-,41-,42+,43+,44-,45+,46+,47+,48-/m1/s1
• InChIKey: BDETYKKLUXFFOT-XHRTXHTOSA-N
• XLogP: 12.38
• TPSA: 183.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.12
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 132524711) is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCN=[N+]=[N-])C[C@@H]4C[C@H](OCCN=[N+]=[N-])CC[C@]4(C)[C@H]3C[C@H](OCCN=[N+]=[N-])[C@]12C.

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

The InChIKey is BDETYKKLUXFFOT-XHRTXHTOSA-N. The full InChI is InChI=1S/C49H65N9O4/c1-35(14-13-28-62-49(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38)41-21-22-42-46-43(34-45(48(41,42)3)61-31-27-55-58-52)47(2)24-23-40(59-29-25-53-56-50)32-39(47)33-44(46)60-30-26-54-57-51/h4-12,15-20,35,39-46H,13-14,21-34H2,1-3H3/t35-,39+,40-,41-,42+,43+,44-,45+,46+,47+,48-/m1/s1.

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

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 844.12 g/mol, XLogP of 12.38, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-10,13-dimethyl-17-[(2R)-5-trityloxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 132524711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).