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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate

C50H78O12 — CID 159712184

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate (PubChem CID 159712184) has the molecular formula C50H78O12 and a molecular weight of 871.16 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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate.

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate
• PubChem CID: 159712184
• Molecular Formula: C50H78O12
• Molecular Weight: 871.16 g/mol
• Exact Mass: 870.55
• 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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate
• SMILES: CC/C=C\CC(=O)OCC(COC(=O)C/C=C\CC)OC(=O)CC(C)CCCC(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/C50H78O12/c1-9-11-13-18-44(52)57-31-39(32-58-45(53)19-14-12-10-2)61-47(55)29-34(4)17-15-16-33(3)28-46(54)59-36(6)60-48(56)62-38-24-26-49(7)37(30-38)20-21-40-42-23-22-41(35(5)51)50(42,8)27-25-43(40)49/h11-14,33-34,36-43H,9-10,15-32H2,1-8H3/b13-11-,14-12-/t33?,34?,36?,37-,38+,40-,41+,42-,43-,49-,50+/m0/s1
• InChIKey: MYZCIJUYINKEIE-JNWKYGQFSA-N
• XLogP: 10.58
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.16
LogP ≤ 5	10.58
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': 'isolated_alkene', '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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate?

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate (CID 159712184) 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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate.

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate?

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate is CC/C=C\CC(=O)OCC(COC(=O)C/C=C\CC)OC(=O)CC(C)CCCC(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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate?

The InChIKey is MYZCIJUYINKEIE-JNWKYGQFSA-N. The full InChI is InChI=1S/C50H78O12/c1-9-11-13-18-44(52)57-31-39(32-58-45(53)19-14-12-10-2)61-47(55)29-34(4)17-15-16-33(3)28-46(54)59-36(6)60-48(56)62-38-24-26-49(7)37(30-38)20-21-40-42-23-22-41(35(5)51)50(42,8)27-25-43(40)49/h11-14,33-34,36-43H,9-10,15-32H2,1-8H3/b13-11-,14-12-/t33?,34?,36?,37-,38+,40-,41+,42-,43-,49-,50+/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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate?

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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate has a molecular weight of 871.16 g/mol, XLogP of 10.58, 23 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] 9-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3,7-dimethylnonanedioate is sourced from PubChem (CID 159712184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).