[(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

C39H64O8 — CID 10995932

About [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 10995932) has the molecular formula C39H64O8 and a molecular weight of 660.93 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 10995932
• Molecular Formula: C39H64O8
• Molecular Weight: 660.93 g/mol
• Exact Mass: 660.46
• IUPAC Name: [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(OC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C39H64O8/c1-23(2)10-9-11-24(3)31-14-15-32-30-13-12-28-20-29(16-18-38(28,7)33(30)17-19-39(31,32)8)46-36-21-34(44-26(5)41)37(45-27(6)42)35(47-36)22-43-25(4)40/h23-24,28-37H,9-22H2,1-8H3/t24-,28?,29?,30+,31-,32+,33+,34-,35-,36?,37+,38+,39-/m1/s1
• InChIKey: RNIRNJVWIVWYDT-LERDVLRSSA-N
• XLogP: 8.03
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.93
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate (CID 10995932) is [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC2CC[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is RNIRNJVWIVWYDT-LERDVLRSSA-N. The full InChI is InChI=1S/C39H64O8/c1-23(2)10-9-11-24(3)31-14-15-32-30-13-12-28-20-29(16-18-38(28,7)33(30)17-19-39(31,32)8)46-36-21-34(44-26(5)41)37(45-27(6)42)35(47-36)22-43-25(4)40/h23-24,28-37H,9-22H2,1-8H3/t24-,28?,29?,30+,31-,32+,33+,34-,35-,36?,37+,38+,39-/m1/s1.

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

[(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 660.93 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10995932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).