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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate

C73H128O12 — CID 146317277

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate (PubChem CID 146317277) has the molecular formula C73H128O12 and a molecular weight of 1197.81 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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate.

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
• PubChem CID: 146317277
• Molecular Formula: C73H128O12
• Molecular Weight: 1197.81 g/mol
• Exact Mass: 1196.94
• 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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCC(C)C(=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/C73H128O12/c1-9-11-13-15-17-19-21-23-25-27-29-35-39-43-67(75)80-54-62(55-81-68(76)44-40-36-30-28-26-24-22-20-18-16-14-12-10-2)84-70(78)57(4)42-38-34-32-31-33-37-41-56(3)69(77)82-59(6)83-71(79)85-61-49-51-72(7)60(53-61)45-46-63-65-48-47-64(58(5)74)73(65,8)52-50-66(63)72/h56-57,59-66H,9-55H2,1-8H3/t56?,57?,59?,60-,61+,63-,64+,65-,66-,72-,73+/m0/s1
• InChIKey: OMZLHNDWMXAEJH-ICLOFXPVSA-N
• XLogP: 20.00
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.81
LogP ≤ 5	20.00
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate (CID 146317277) 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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate.

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCC(C)C(=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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

The InChIKey is OMZLHNDWMXAEJH-ICLOFXPVSA-N. The full InChI is InChI=1S/C73H128O12/c1-9-11-13-15-17-19-21-23-25-27-29-35-39-43-67(75)80-54-62(55-81-68(76)44-40-36-30-28-26-24-22-20-18-16-14-12-10-2)84-70(78)57(4)42-38-34-32-31-33-37-41-56(3)69(77)82-59(6)83-71(79)85-61-49-51-72(7)60(53-61)45-46-63-65-48-47-64(58(5)74)73(65,8)52-50-66(63)72/h56-57,59-66H,9-55H2,1-8H3/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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate has a molecular weight of 1197.81 g/mol, XLogP of 20.00, 48 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] 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate is sourced from PubChem (CID 146317277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).