[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

C38H60O9 — CID 139587269

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate (PubChem CID 139587269) has the molecular formula C38H60O9 and a molecular weight of 660.89 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
• PubChem CID: 139587269
• Molecular Formula: C38H60O9
• Molecular Weight: 660.89 g/mol
• Exact Mass: 660.42
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
• SMILES: CC(=O)O[C@@H]1CCC2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CCC([C@@H](CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)CC3
• InChI: InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3/t23-,24?,27?,28+,29-,30?,31?,32?,34?,36?,37?,38+/m1/s1
• InChIKey: LVGXQNCCBAHXHL-VFYJUMGDSA-N
• XLogP: 5.37
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.89
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate (CID 139587269) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate is CC(=O)O[C@@H]1CCC2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CCC([C@@H](CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)CC3.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

The InChIKey is LVGXQNCCBAHXHL-VFYJUMGDSA-N. The full InChI is InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3/t23-,24?,27?,28+,29-,30?,31?,32?,34?,36?,37?,38+/m1/s1.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate has a molecular weight of 660.89 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3R,5R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate is sourced from PubChem (CID 139587269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).