methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate

C69H99ClN8O6 — CID 155485940

About methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate

methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate (PubChem CID 155485940) has the molecular formula C69H99ClN8O6 and a molecular weight of 1172.05 g/mol. Its IUPAC name is methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate.

Molecular Properties

• Compound Name: methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate
• PubChem CID: 155485940
• Molecular Formula: C69H99ClN8O6
• Molecular Weight: 1172.05 g/mol
• Exact Mass: 1170.74
• IUPAC Name: methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate
• SMILES: COC(=O)CC[C@@H](C)C(C)C1(C)CCC2[C@@H](CC[C@@H]3C[C@](O)(Cn4cc(-c5ccc6c7ccc(-c8cn(C[C@]9(O)CCC%10(C)C(CC[C@@H]%11C%10CCC%10(C)C([C@H](C)CCC(=O)OC)CC[C@@H]%11%10)C9)nn8)cc7n(CCNCl)c6c5)nn4)CCC23C)C1
• InChI: InChI=1S/C69H99ClN8O6/c1-43(10-22-62(79)83-8)45(3)64(4)26-24-55-48(36-64)12-15-49-37-68(81,30-28-65(49,55)5)41-76-39-58(72-74-76)46-13-17-51-52-18-14-47(35-61(52)78(33-32-71-70)60(51)34-46)59-40-77(75-73-59)42-69(82)31-29-66(6)50(38-69)16-19-53-56-21-20-54(44(2)11-23-63(80)84-9)67(56,7)27-25-57(53)66/h13-14,17-18,34-35,39-40,43-45,48-50,53-57,71,81-82H,10-12,15-16,19-33,36-38,41-42H2,1-9H3/t43-,44-,45?,48+,49-,50?,53+,54?,55?,56+,57?,64?,65?,66?,67?,68+,69+/m1/s1
• InChIKey: WVJJXRAOBUVUDI-VVCVYNRUSA-N
• XLogP: 14.01
• TPSA: 171.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.05
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate?

The IUPAC name of methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate (CID 155485940) is methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate.

What is the SMILES notation for methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate?

The canonical SMILES for methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate is COC(=O)CC[C@@H](C)C(C)C1(C)CCC2[C@@H](CC[C@@H]3C[C@](O)(Cn4cc(-c5ccc6c7ccc(-c8cn(C[C@]9(O)CCC%10(C)C(CC[C@@H]%11C%10CCC%10(C)C([C@H](C)CCC(=O)OC)CC[C@@H]%11%10)C9)nn8)cc7n(CCNCl)c6c5)nn4)CCC23C)C1.

What is the InChIKey of methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate?

The InChIKey is WVJJXRAOBUVUDI-VVCVYNRUSA-N. The full InChI is InChI=1S/C69H99ClN8O6/c1-43(10-22-62(79)83-8)45(3)64(4)26-24-55-48(36-64)12-15-49-37-68(81,30-28-65(49,55)5)41-76-39-58(72-74-76)46-13-17-51-52-18-14-47(35-61(52)78(33-32-71-70)60(51)34-46)59-40-77(75-73-59)42-69(82)31-29-66(6)50(38-69)16-19-53-56-21-20-54(44(2)11-23-63(80)84-9)67(56,7)27-25-57(53)66/h13-14,17-18,34-35,39-40,43-45,48-50,53-57,71,81-82H,10-12,15-16,19-33,36-38,41-42H2,1-9H3/t43-,44-,45?,48+,49-,50?,53+,54?,55?,56+,57?,64?,65?,66?,67?,68+,69+/m1/s1.

What are the key properties of methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate?

methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate has a molecular weight of 1172.05 g/mol, XLogP of 14.01, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-5-[(7S,8aR,10aS)-7-[[4-[9-[2-(chloroamino)ethyl]-7-[1-[[(3S,8R,14S)-3-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]triazol-4-yl]carbazol-2-yl]triazol-1-yl]methyl]-7-hydroxy-2,4b-dimethyl-3,4,4a,5,6,8,8a,9,10,10a-decahydro-1H-phenanthren-2-yl]-4-methylhexanoate is sourced from PubChem (CID 155485940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).