1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate

C73H64O12 — CID 162463092

About 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate

1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate (PubChem CID 162463092) has the molecular formula C73H64O12 and a molecular weight of 1133.30 g/mol. Its IUPAC name is 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate.

Molecular Properties

• Compound Name: 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate
• PubChem CID: 162463092
• Molecular Formula: C73H64O12
• Molecular Weight: 1133.30 g/mol
• Exact Mass: 1132.44
• IUPAC Name: 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CCC(C)CC(=O)OC(C)OC(=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/C73H64O12/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-67(75)80-54-62(55-81-68(76)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)84-70(78)52-57(4)42-41-56(3)51-69(77)82-59(6)83-71(79)85-61-47-49-72(7)60(53-61)43-44-63-65-46-45-64(58(5)74)73(65,8)50-48-66(63)72/h56-57,59-66H,41-55H2,1-8H3/t56?,57?,59?,60-,61+,63-,64+,65-,66-,72-,73+/m0/s1
• InChIKey: YFCDZDWPHCQSNA-ICLOFXPVSA-N
• XLogP: 7.57
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.30
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate?

The IUPAC name of 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate (CID 162463092) is 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate.

What is the SMILES notation for 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate?

The canonical SMILES for 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CCC(C)CC(=O)OC(C)OC(=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 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate?

The InChIKey is YFCDZDWPHCQSNA-ICLOFXPVSA-N. The full InChI is InChI=1S/C73H64O12/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-67(75)80-54-62(55-81-68(76)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)84-70(78)52-57(4)42-41-56(3)51-69(77)82-59(6)83-71(79)85-61-47-49-72(7)60(53-61)43-44-63-65-46-45-64(58(5)74)73(65,8)50-48-66(63)72/h56-57,59-66H,41-55H2,1-8H3/t56?,57?,59?,60-,61+,63-,64+,65-,66-,72-,73+/m0/s1.

What are the key properties of 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate?

1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate has a molecular weight of 1133.30 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-[[(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]oxycarbonyloxy]ethyl] 8-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,6-dimethyloctanedioate is sourced from PubChem (CID 162463092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).