4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate

C40H64O12 — CID 23599881

About 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate

4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate (PubChem CID 23599881) has the molecular formula C40H64O12 and a molecular weight of 736.94 g/mol. Its IUPAC name is 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
• PubChem CID: 23599881
• Molecular Formula: C40H64O12
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.44
• IUPAC Name: 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
• SMILES: CC(CCC(=O)OCC(=O)OC(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C12C
• InChI: InChI=1S/C40H64O12/c1-23(10-13-31(43)48-21-34(46)51-37(2,3)4)26-11-12-27-36-28(39(8)17-16-25(41)18-24(39)19-29(36)42)20-30(40(26,27)9)50-33(45)15-14-32(44)49-22-35(47)52-38(5,6)7/h23-30,36,41-42H,10-22H2,1-9H3
• InChIKey: IRNISTMUBQSUMY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate (CID 23599881) is 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate is CC(CCC(=O)OCC(=O)OC(C)(C)C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C12C.

What is the InChIKey of 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

The InChIKey is IRNISTMUBQSUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O12/c1-23(10-13-31(43)48-21-34(46)51-37(2,3)4)26-11-12-27-36-28(39(8)17-16-25(41)18-24(39)19-29(36)42)20-30(40(26,27)9)50-33(45)15-14-32(44)49-22-35(47)52-38(5,6)7/h23-30,36,41-42H,10-22H2,1-9H3.

What are the key properties of 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?

4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate has a molecular weight of 736.94 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3,7-dihydroxy-10,13-dimethyl-17-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate is sourced from PubChem (CID 23599881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).