[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate

C79H110Br2N8O10 — CID 158580977

About [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate

[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate (PubChem CID 158580977) has the molecular formula C79H110Br2N8O10 and a molecular weight of 1491.60 g/mol. Its IUPAC name is [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate.

Molecular Properties

• Compound Name: [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate
• PubChem CID: 158580977
• Molecular Formula: C79H110Br2N8O10
• Molecular Weight: 1491.60 g/mol
• Exact Mass: 1488.67
• IUPAC Name: [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate
• SMILES: C[C@H](CCCOC(=O)CBr)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cn5cc(-c6ccc7c8ccc(-c9cn(CC(=O)O[C@@H]%10CCC%11(C)C%12CCC%13(C)C([C@H](C)CCCOC(=O)CBr)CC[C@H]%13[C@@H]%12CC[C@@H]%11C%10)nn9)cc8n(CCNC(=O)OC(C)(C)C)c7c6)nn5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C79H110Br2N8O10/c1-48(12-10-36-95-70(90)42-80)60-22-24-62-58-20-16-52-40-54(26-30-76(52,6)64(58)28-32-78(60,62)8)97-72(92)46-87-44-66(83-85-87)50-14-18-56-57-19-15-51(39-69(57)89(68(56)38-50)35-34-82-74(94)99-75(3,4)5)67-45-88(86-84-67)47-73(93)98-55-27-31-77(7)53(41-55)17-21-59-63-25-23-61(79(63,9)33-29-65(59)77)49(2)13-11-37-96-71(91)43-81/h14-15,18-19,38-39,44-45,48-49,52-55,58-65H,10-13,16-17,20-37,40-43,46-47H2,1-9H3,(H,82,94)/t48-,49-,52-,53-,54-,55-,58+,59+,60?,61?,62+,63+,64?,65?,76?,77?,78?,79?/m1/s1
• InChIKey: ZLCOMDGVVFLLPU-GYAMECNASA-N
• XLogP: 16.69
• TPSA: 209.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.60
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate?

The IUPAC name of [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate (CID 158580977) is [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate.

What is the SMILES notation for [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate?

The canonical SMILES for [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate is C[C@H](CCCOC(=O)CBr)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cn5cc(-c6ccc7c8ccc(-c9cn(CC(=O)O[C@@H]%10CCC%11(C)C%12CCC%13(C)C([C@H](C)CCCOC(=O)CBr)CC[C@H]%13[C@@H]%12CC[C@@H]%11C%10)nn9)cc8n(CCNC(=O)OC(C)(C)C)c7c6)nn5)CCC4(C)C3CCC12C.

What is the InChIKey of [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate?

The InChIKey is ZLCOMDGVVFLLPU-GYAMECNASA-N. The full InChI is InChI=1S/C79H110Br2N8O10/c1-48(12-10-36-95-70(90)42-80)60-22-24-62-58-20-16-52-40-54(26-30-76(52,6)64(58)28-32-78(60,62)8)97-72(92)46-87-44-66(83-85-87)50-14-18-56-57-19-15-51(39-69(57)89(68(56)38-50)35-34-82-74(94)99-75(3,4)5)67-45-88(86-84-67)47-73(93)98-55-27-31-77(7)53(41-55)17-21-59-63-25-23-61(79(63,9)33-29-65(59)77)49(2)13-11-37-96-71(91)43-81/h14-15,18-19,38-39,44-45,48-49,52-55,58-65H,10-13,16-17,20-37,40-43,46-47H2,1-9H3,(H,82,94)/t48-,49-,52-,53-,54-,55-,58+,59+,60?,61?,62+,63+,64?,65?,76?,77?,78?,79?/m1/s1.

What are the key properties of [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate?

[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate has a molecular weight of 1491.60 g/mol, XLogP of 16.69, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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] 2-[4-[7-[1-[2-[[(3R,5R,8R,14S)-17-[(2R)-5-(2-bromoacetyl)oxypentan-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate is sourced from PubChem (CID 158580977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).