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

C36H64O6 — CID 169447425

About (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 169447425) has the molecular formula C36H64O6 and a molecular weight of 592.90 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 169447425
• Molecular Formula: C36H64O6
• Molecular Weight: 592.90 g/mol
• Exact Mass: 592.47
• IUPAC Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCOCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OCOCC)[C@@H]1[C@@H]2C[C@H](OCOCC)[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@H]12
• InChI: InChI=1S/C36H64O6/c1-9-37-22-40-28-17-18-35(7)27(19-28)20-32(41-23-38-10-2)34-30-16-15-29(26(6)14-12-13-25(4)5)36(30,8)33(21-31(34)35)42-24-39-11-3/h13,26-34H,9-12,14-24H2,1-8H3/t26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1
• InChIKey: PEZKYCYFEVUOQI-RKDRXVRESA-N
• XLogP: 8.39
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 169447425) is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCOCO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OCOCC)[C@@H]1[C@@H]2C[C@H](OCOCC)[C@]2(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@H]12.

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

The InChIKey is PEZKYCYFEVUOQI-RKDRXVRESA-N. The full InChI is InChI=1S/C36H64O6/c1-9-37-22-40-28-17-18-35(7)27(19-28)20-32(41-23-38-10-2)34-30-16-15-29(26(6)14-12-13-25(4)5)36(30,8)33(21-31(34)35)42-24-39-11-3/h13,26-34H,9-12,14-24H2,1-8H3/t26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1.

What are the key properties of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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 592.90 g/mol, XLogP of 8.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 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(ethoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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 169447425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).