12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate

C44H72O9 — CID 162468550

About 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate

12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate (PubChem CID 162468550) has the molecular formula C44H72O9 and a molecular weight of 745.05 g/mol. Its IUPAC name is 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate.

Molecular Properties

• Compound Name: 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate
• PubChem CID: 162468550
• Molecular Formula: C44H72O9
• Molecular Weight: 745.05 g/mol
• Exact Mass: 744.52
• IUPAC Name: 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate
• SMILES: CCC(=O)OCC(COC(=O)CC)OC(=O)C(C)(C)CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C44H72O9/c1-8-38(46)50-28-33(29-51-39(47)9-2)53-41(49)42(4,5)24-16-14-12-10-11-13-15-17-40(48)52-32-22-25-43(6)31(27-32)18-19-34-36-21-20-35(30(3)45)44(36,7)26-23-37(34)43/h31-37H,8-29H2,1-7H3/t31-,32+,34-,35+,36-,37-,43-,44+/m0/s1
• InChIKey: UKZXFHAVQHUSNK-BRVNJJEJSA-N
• XLogP: 9.50
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.05
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate (CID 162468550) is 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate.

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

The canonical SMILES for 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate is CCC(=O)OCC(COC(=O)CC)OC(=O)C(C)(C)CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.

What is the InChIKey of 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate?

The InChIKey is UKZXFHAVQHUSNK-BRVNJJEJSA-N. The full InChI is InChI=1S/C44H72O9/c1-8-38(46)50-28-33(29-51-39(47)9-2)53-41(49)42(4,5)24-16-14-12-10-11-13-15-17-40(48)52-32-22-25-43(6)31(27-32)18-19-34-36-21-20-35(30(3)45)44(36,7)26-23-37(34)43/h31-37H,8-29H2,1-7H3/t31-,32+,34-,35+,36-,37-,43-,44+/m0/s1.

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

12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate has a molecular weight of 745.05 g/mol, XLogP of 9.50, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-O-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[1,3-di(propanoyloxy)propan-2-yl] 2,2-dimethyldodecanedioate is sourced from PubChem (CID 162468550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).