[(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate

C83H110N2O9 — CID 160727899

About [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate

[(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate (PubChem CID 160727899) has the molecular formula C83H110N2O9 and a molecular weight of 1279.80 g/mol. Its IUPAC name is [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate.

Molecular Properties

• Compound Name: [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate
• PubChem CID: 160727899
• Molecular Formula: C83H110N2O9
• Molecular Weight: 1279.80 g/mol
• Exact Mass: 1278.82
• IUPAC Name: [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate
• SMILES: COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc(-c6ccc7c8ccc(-c9ccc(C(=O)O[C@@H]%10CCC%11(C)C%12CCC%13(C)C([C@H](C)CCC(C)=O)CC[C@H]%13[C@@H]%12CC[C@@H]%11C%10)cc9)cc8n(CCNC(=O)OC(C)(C)C)c7c6)cc5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C83H110N2O9/c1-50(12-14-52(3)86)67-31-33-69-65-29-25-59-48-61(36-40-80(59,7)71(65)38-42-82(67,69)9)92-76(88)55-19-15-53(16-20-55)57-23-27-63-64-28-24-58(47-74(64)85(73(63)46-57)45-44-84-78(90)94-79(4,5)6)54-17-21-56(22-18-54)77(89)93-62-37-41-81(8)60(49-62)26-30-66-70-34-32-68(51(2)13-35-75(87)91-11)83(70,10)43-39-72(66)81/h15-24,27-28,46-47,50-51,59-62,65-72H,12-14,25-26,29-45,48-49H2,1-11H3,(H,84,90)/t50-,51-,59-,60-,61-,62-,65+,66+,67?,68?,69+,70+,71?,72?,80?,81?,82?,83?/m1/s1
• InChIKey: IRCXQIMLDQIFBB-QQDHRPDISA-N
• XLogP: 19.62
• TPSA: 139.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.80
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate?

The IUPAC name of [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate (CID 160727899) is [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate.

What is the SMILES notation for [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate?

The canonical SMILES for [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate is COC(=O)CC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)c5ccc(-c6ccc7c8ccc(-c9ccc(C(=O)O[C@@H]%10CCC%11(C)C%12CCC%13(C)C([C@H](C)CCC(C)=O)CC[C@H]%13[C@@H]%12CC[C@@H]%11C%10)cc9)cc8n(CCNC(=O)OC(C)(C)C)c7c6)cc5)CCC4(C)C3CCC12C.

What is the InChIKey of [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate?

The InChIKey is IRCXQIMLDQIFBB-QQDHRPDISA-N. The full InChI is InChI=1S/C83H110N2O9/c1-50(12-14-52(3)86)67-31-33-69-65-29-25-59-48-61(36-40-80(59,7)71(65)38-42-82(67,69)9)92-76(88)55-19-15-53(16-20-55)57-23-27-63-64-28-24-58(47-74(64)85(73(63)46-57)45-44-84-78(90)94-79(4,5)6)54-17-21-56(22-18-54)77(89)93-62-37-41-81(8)60(49-62)26-30-66-70-34-32-68(51(2)13-35-75(87)91-11)83(70,10)43-39-72(66)81/h15-24,27-28,46-47,50-51,59-62,65-72H,12-14,25-26,29-45,48-49H2,1-11H3,(H,84,90)/t50-,51-,59-,60-,61-,62-,65+,66+,67?,68?,69+,70+,71?,72?,80?,81?,82?,83?/m1/s1.

What are the key properties of [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate?

[(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate has a molecular weight of 1279.80 g/mol, XLogP of 19.62, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,14S)-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[7-[4-[[(3R,5R,8R,14S)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]benzoate is sourced from PubChem (CID 160727899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).