(5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol

C43H56O4 — CID 140518415

About (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol

(5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol (PubChem CID 140518415) has the molecular formula C43H56O4 and a molecular weight of 636.92 g/mol. Its IUPAC name is (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol.

Molecular Properties

• Compound Name: (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol
• PubChem CID: 140518415
• Molecular Formula: C43H56O4
• Molecular Weight: 636.92 g/mol
• Exact Mass: 636.42
• IUPAC Name: (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol
• SMILES: C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C43H56O4/c1-29(14-13-25-47-43(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32)35-21-22-36-40-37(28-39(46)42(35,36)3)41(2)24-23-34(44)26-33(41)27-38(40)45/h4-12,15-20,29,33-40,44-46H,13-14,21-28H2,1-3H3/t29-,33+,34?,35-,36+,37+,38-,39+,40+,41+,42-/m1/s1
• InChIKey: GKMNXTKTVCIJHG-SNFKRRMJSA-N
• XLogP: 8.37
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol?

The IUPAC name of (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol (CID 140518415) is (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol.

What is the SMILES notation for (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol?

The canonical SMILES for (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol is C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol?

The InChIKey is GKMNXTKTVCIJHG-SNFKRRMJSA-N. The full InChI is InChI=1S/C43H56O4/c1-29(14-13-25-47-43(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32)35-21-22-36-40-37(28-39(46)42(35,36)3)41(2)24-23-34(44)26-33(41)27-38(40)45/h4-12,15-20,29,33-40,44-46H,13-14,21-28H2,1-3H3/t29-,33+,34?,35-,36+,37+,38-,39+,40+,41+,42-/m1/s1.

What are the key properties of (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol?

(5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol has a molecular weight of 636.92 g/mol, XLogP of 8.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R,8R,9S,10S,12S,13R,14S,17R)-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-3,7,12-triol is sourced from PubChem (CID 140518415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).