methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C77H114N12O20 — CID 53474871

IUPACmethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)COCc5cn(C[C@H](C)NC(=O)CN(Cc6ccc(OC)cc6OC)C(=O)CNC(=O)OC(C)(C)C)nn5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)COCc3cn(C[C@H](C)NC(=O)CN(Cc4ccc(OC)cc4OC)C(=O)CNC(=O)OC(C)(C)C)nn3)[C@]12C
InChIInChI=1S/C77H114N12O20/c1-47(17-26-69(94)103-16)59-24-25-60-58-23-20-52-29-57(106-70(95)45-104-43-53-39-88(84-82-53)35-48(2)80-65(90)41-86(67(92)33-78-72(97)108-74(4,5)6)37-50-18-21-55(99-12)30-62(50)101-14)27-28-76(52,10)61(58)32-64(77(59,60)11)107-71(96)46-105-44-54-40-89(85-83-54)36-49(3)81-66(91)42-87(68(93)34-79-73(98)109-75(7,8)9)38-51-19-22-56(100-13)31-63(51)102-15/h18-19,21-22,30-31,39-40,47-49,52,57-61,64H,17,20,23-29,32-38,41-46H2,1-16H3,(H,78,97)(H,79,98)(H,80,90)(H,81,91)/t47-,48+,49+,52-,57-,58+,59-,60+,61+,64+,76+,77-/m1/s1
InChIKeyKEUBMCROTFTDIV-YZFWKLJWSA-N
MW1527.82 g/mol
LogP7.44
Rot. Bonds36

About methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 53474871) has the molecular formula C77H114N12O20 and a molecular weight of 1527.82 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID53474871
Molecular FormulaC77H114N12O20
Molecular Weight1527.82 g/mol
Exact Mass1526.83
IUPAC Namemethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)COCc5cn(C[C@H](C)NC(=O)CN(Cc6ccc(OC)cc6OC)C(=O)CNC(=O)OC(C)(C)C)nn5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)COCc3cn(C[C@H](C)NC(=O)CN(Cc4ccc(OC)cc4OC)C(=O)CNC(=O)OC(C)(C)C)nn3)[C@]12C
InChIInChI=1S/C77H114N12O20/c1-47(17-26-69(94)103-16)59-24-25-60-58-23-20-52-29-57(106-70(95)45-104-43-53-39-88(84-82-53)35-48(2)80-65(90)41-86(67(92)33-78-72(97)108-74(4,5)6)37-50-18-21-55(99-12)30-62(50)101-14)27-28-76(52,10)61(58)32-64(77(59,60)11)107-71(96)46-105-44-54-40-89(85-83-54)36-49(3)81-66(91)42-87(68(93)34-79-73(98)109-75(7,8)9)38-51-19-22-56(100-13)31-63(51)102-15/h18-19,21-22,30-31,39-40,47-49,52,57-61,64H,17,20,23-29,32-38,41-46H2,1-16H3,(H,78,97)(H,79,98)(H,80,90)(H,81,91)/t47-,48+,49+,52-,57-,58+,59-,60+,61+,64+,76+,77-/m1/s1
InChIKeyKEUBMCROTFTDIV-YZFWKLJWSA-N
XLogP7.44
TPSA371.18 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.82
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 53474871) is methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)COCc5cn(C[C@H](C)NC(=O)CN(Cc6ccc(OC)cc6OC)C(=O)CNC(=O)OC(C)(C)C)nn5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)COCc3cn(C[C@H](C)NC(=O)CN(Cc4ccc(OC)cc4OC)C(=O)CNC(=O)OC(C)(C)C)nn3)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is KEUBMCROTFTDIV-YZFWKLJWSA-N. The full InChI is InChI=1S/C77H114N12O20/c1-47(17-26-69(94)103-16)59-24-25-60-58-23-20-52-29-57(106-70(95)45-104-43-53-39-88(84-82-53)35-48(2)80-65(90)41-86(67(92)33-78-72(97)108-74(4,5)6)37-50-18-21-55(99-12)30-62(50)101-14)27-28-76(52,10)61(58)32-64(77(59,60)11)107-71(96)46-105-44-54-40-89(85-83-54)36-49(3)81-66(91)42-87(68(93)34-79-73(98)109-75(7,8)9)38-51-19-22-56(100-13)31-63(51)102-15/h18-19,21-22,30-31,39-40,47-49,52,57-61,64H,17,20,23-29,32-38,41-46H2,1-16H3,(H,78,97)(H,79,98)(H,80,90)(H,81,91)/t47-,48+,49+,52-,57-,58+,59-,60+,61+,64+,76+,77-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1527.82 g/mol, XLogP of 7.44, 36 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[[2-[[1-[(2S)-2-[[2-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propyl]triazol-4-yl]methoxy]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 53474871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).