methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C49H65N5O5 — CID 155763890

About methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 155763890) has the molecular formula C49H65N5O5 and a molecular weight of 804.09 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 155763890
• Molecular Formula: C49H65N5O5
• Molecular Weight: 804.09 g/mol
• Exact Mass: 803.50
• IUPAC Name: methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C#Cc1ccc2c3ccc(-c4cn(C[C@]5(O)CCC6(C)C7CCC8(C)C([C@H](C)CCC(=O)OC)CC[C@H]8[C@@H]7CC[C@@H]6C5)nn4)cc3n(CCNC(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C49H65N5O5/c1-9-32-11-14-35-36-15-12-33(27-43(36)54(42(35)26-32)25-24-50-45(56)59-46(3,4)5)41-29-53(52-51-41)30-49(57)23-22-47(6)34(28-49)13-16-37-39-18-17-38(31(2)10-19-44(55)58-8)48(39,7)21-20-40(37)47/h1,11-12,14-15,26-27,29,31,34,37-40,57H,10,13,16-25,28,30H2,2-8H3,(H,50,56)/t31-,34-,37+,38?,39+,40?,47?,48?,49+/m1/s1
• InChIKey: WFBCKRKAJNDOGZ-GKNZBTNWSA-N
• XLogP: 9.54
• TPSA: 120.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.09
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 155763890) is methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is C#Cc1ccc2c3ccc(-c4cn(C[C@]5(O)CCC6(C)C7CCC8(C)C([C@H](C)CCC(=O)OC)CC[C@H]8[C@@H]7CC[C@@H]6C5)nn4)cc3n(CCNC(=O)OC(C)(C)C)c2c1.

What is the InChIKey of methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is WFBCKRKAJNDOGZ-GKNZBTNWSA-N. The full InChI is InChI=1S/C49H65N5O5/c1-9-32-11-14-35-36-15-12-33(27-43(36)54(42(35)26-32)25-24-50-45(56)59-46(3,4)5)41-29-53(52-51-41)30-49(57)23-22-47(6)34(28-49)13-16-37-39-18-17-38(31(2)10-19-44(55)58-8)48(39,7)21-20-40(37)47/h1,11-12,14-15,26-27,29,31,34,37-40,57H,10,13,16-25,28,30H2,2-8H3,(H,50,56)/t31-,34-,37+,38?,39+,40?,47?,48?,49+/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 804.09 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5R,8R,14S)-3-[[4-[7-ethynyl-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 155763890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).