[(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate

C₉₅H₁₄₄N₁₂O₁₀S₂ — CID 155763846

About [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate (PubChem CID 155763846) has the molecular formula C₉₅H₁₄₄N₁₂O₁₀S₂ and a molecular weight of 1678.40 g/mol. Its IUPAC name is [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate
• PubChem CID: 155763846
• Molecular Formula: C₉₅H₁₄₄N₁₂O₁₀S₂
• Molecular Weight: 1678.40 g/mol
• Exact Mass: 1677.06
• IUPAC Name: [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate
• SMILES: CCCNC(=O)[C@H](CS(=S)C(C)(C)C)NC(=O)CC[C@@H](C)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)CCC(=O)N[C@@H](CC(C)(C)C)C(=O)NCCC)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/C95H144N12O10S2/c1-18-44-96-86(112)76(52-89(5,6)7)99-82(108)34-20-58(3)70-30-32-72-68-28-24-62-50-64(36-40-92(62,14)74(68)38-42-94(70,72)16)115-84(110)55-105-53-77(101-103-105)60-22-26-66-67-27-23-61(49-81(67)107(80(66)48-60)47-46-98-88(114)117-90(8,9)10)78-54-106(104-102-78)56-85(111)116-65-37-41-93(15)63(51-65)25-29-69-73-33-31-71(95(73,17)43-39-75(69)93)59(4)21-35-83(109)100-79(87(113)97-45-19-2)57-119(118)91(11,12)13/h22-23,26-27,48-49,53-54,58-59,62-65,68-76,79H,18-21,24-25,28-47,50-52,55-57H2,1-17H3,(H,96,112)(H,97,113)(H,98,114)(H,99,108)(H,100,109)/t58-,59-,62-,63+,64-,65-,68+,69+,70?,71?,72+,73+,74?,75?,76+,79+,92?,93?,94?,95?,119?/m1/s1
• InChIKey: BEOBBGUPIZMIIH-UUUQLDQSSA-N
• XLogP: 17.15
• TPSA: 273.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.40
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate (CID 155763846) is [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate is CCCNC(=O)[C@H](CS(=S)C(C)(C)C)NC(=O)CC[C@@H](C)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)CCC(=O)N[C@@H](CC(C)(C)C)C(=O)NCCC)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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]oxy]-2-oxoethyl]triazol-4-yl]-9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbazol-2-yl]triazol-1-yl]acetate?

The InChIKey is BEOBBGUPIZMIIH-UUUQLDQSSA-N. The full InChI is InChI=1S/C95H144N12O10S2/c1-18-44-96-86(112)76(52-89(5,6)7)99-82(108)34-20-58(3)70-30-32-72-68-28-24-62-50-64(36-40-92(62,14)74(68)38-42-94(70,72)16)115-84(110)55-105-53-77(101-103-105)60-22-26-66-67-27-23-61(49-81(67)107(80(66)48-60)47-46-98-88(114)117-90(8,9)10)78-54-106(104-102-78)56-85(111)116-65-37-41-93(15)63(51-65)25-29-69-73-33-31-71(95(73,17)43-39-75(69)93)59(4)21-35-83(109)100-79(87(113)97-45-19-2)57-119(118)91(11,12)13/h22-23,26-27,48-49,53-54,58-59,62-65,68-76,79H,18-21,24-25,28-47,50-52,55-57H2,1-17H3,(H,96,112)(H,97,113)(H,98,114)(H,99,108)(H,100,109)/t58-,59-,62-,63+,64-,65-,68+,69+,70?,71?,72+,73+,74?,75?,76+,79+,92?,93?,94?,95?,119?/m1/s1.

What are the key properties of [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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 1678.40 g/mol, XLogP of 17.15, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,14S)-17-[(2R)-5-[[(2S)-4,4-dimethyl-1-oxo-1-(propylamino)pentan-2-yl]amino]-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] 2-[4-[7-[1-[2-[[(3R,5S,8R,14S)-17-[(2R)-5-[[(2R)-3-tert-butylsulfinothioyl-1-oxo-1-(propylamino)propan-2-yl]amino]-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]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 155763846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155763846 — identifiers, structure, computed properties (public domain)

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