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

C45H74O10 — CID 162468549

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

1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate (PubChem CID 162468549) has the molecular formula C45H74O10 and a molecular weight of 775.08 g/mol. Its IUPAC name is 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate.

Molecular Properties

• Compound Name: 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
• PubChem CID: 162468549
• Molecular Formula: C45H74O10
• Molecular Weight: 775.08 g/mol
• Exact Mass: 774.53
• IUPAC Name: 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
• SMILES: CCC(=O)OCC(COC(=O)CC)OC(=O)C(C)CCCCCCCCC(C)C(=O)OCO[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/C45H74O10/c1-8-40(47)51-27-35(28-52-41(48)9-2)55-43(50)31(4)17-15-13-11-10-12-14-16-30(3)42(49)54-29-53-34-22-24-44(6)33(26-34)18-19-36-38-21-20-37(32(5)46)45(38,7)25-23-39(36)44/h30-31,33-39H,8-29H2,1-7H3/t30?,31?,33-,34+,36-,37+,38-,39-,44-,45+/m0/s1
• InChIKey: GHLBUUXHEVRKFO-CNCSAQCYSA-N
• XLogP: 9.33
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.08
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate (CID 162468549) is 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate.

What is the SMILES notation for 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

The canonical SMILES for 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate is CCC(=O)OCC(COC(=O)CC)OC(=O)C(C)CCCCCCCCC(C)C(=O)OCO[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-[[(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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

The InChIKey is GHLBUUXHEVRKFO-CNCSAQCYSA-N. The full InChI is InChI=1S/C45H74O10/c1-8-40(47)51-27-35(28-52-41(48)9-2)55-43(50)31(4)17-15-13-11-10-12-14-16-30(3)42(49)54-29-53-34-22-24-44(6)33(26-34)18-19-36-38-21-20-37(32(5)46)45(38,7)25-23-39(36)44/h30-31,33-39H,8-29H2,1-7H3/t30?,31?,33-,34+,36-,37+,38-,39-,44-,45+/m0/s1.

What are the key properties of 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?

1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate has a molecular weight of 775.08 g/mol, XLogP of 9.33, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-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]oxymethyl] 12-O-[1,3-di(propanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate is sourced from PubChem (CID 162468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).