methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate

C35H62O8 — CID 141455938

About methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate

methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate (PubChem CID 141455938) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate.

Molecular Properties

• Compound Name: methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate
• PubChem CID: 141455938
• Molecular Formula: C35H62O8
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.44
• IUPAC Name: methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate
• SMILES: COC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCCOCCOCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
• InChI: InChI=1S/C35H62O8/c1-22(2)26(33(39)40-6)8-7-23(3)27-9-10-28-32-29(21-31(38)35(27,28)5)34(4)12-11-25(19-24(34)20-30(32)37)43-18-17-42-16-15-41-14-13-36/h22-32,36-38H,7-21H2,1-6H3/t23-,24+,25-,26?,27-,28+,29+,30-,31+,32+,34+,35-/m1/s1
• InChIKey: PIRKIGFPWTZWGZ-LJKSETHMSA-N
• XLogP: 4.86
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate (CID 141455938) is methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate.

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

The canonical SMILES for methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate is COC(=O)C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCCOCCOCCO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C.

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

The InChIKey is PIRKIGFPWTZWGZ-LJKSETHMSA-N. The full InChI is InChI=1S/C35H62O8/c1-22(2)26(33(39)40-6)8-7-23(3)27-9-10-28-32-29(21-31(38)35(27,28)5)34(4)12-11-25(19-24(34)20-30(32)37)43-18-17-42-16-15-41-14-13-36/h22-32,36-38H,7-21H2,1-6H3/t23-,24+,25-,26?,27-,28+,29+,30-,31+,32+,34+,35-/m1/s1.

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

methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate has a molecular weight of 610.87 g/mol, XLogP of 4.86, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-ylhexanoate is sourced from PubChem (CID 141455938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).