(4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C35H56O7 — CID 59957418

About (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 59957418) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 59957418
• Molecular Formula: C35H56O7
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.40
• IUPAC Name: (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3C4CCC(C(C)CCC(=O)OC5C(=O)OCC5(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C35H56O7/c1-8-20(2)31(38)41-23-13-15-34(6)22(17-23)18-27(36)29-25-11-10-24(35(25,7)16-14-26(29)34)21(3)9-12-28(37)42-30-32(39)40-19-33(30,4)5/h20-27,29-30,36H,8-19H2,1-7H3/t20?,21?,22?,23-,24?,25?,26?,27?,29?,30?,34-,35+/m0/s1
• InChIKey: VYIHLBFUHZFNRK-DBIQKEPXSA-N
• XLogP: 6.49
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 59957418) is (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C(CC(O)C3C4CCC(C(C)CCC(=O)OC5C(=O)OCC5(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is VYIHLBFUHZFNRK-DBIQKEPXSA-N. The full InChI is InChI=1S/C35H56O7/c1-8-20(2)31(38)41-23-13-15-34(6)22(17-23)18-27(36)29-25-11-10-24(35(25,7)16-14-26(29)34)21(3)9-12-28(37)42-30-32(39)40-19-33(30,4)5/h20-27,29-30,36H,8-19H2,1-7H3/t20?,21?,22?,23-,24?,25?,26?,27?,29?,30?,34-,35+/m0/s1.

What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

(4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 588.83 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 59957418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).