(3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide

C99H123F3N16O18S — CID 146243485

About (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide

(3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide (PubChem CID 146243485) has the molecular formula C99H123F3N16O18S and a molecular weight of 1914.23 g/mol. Its IUPAC name is (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide
• PubChem CID: 146243485
• Molecular Formula: C99H123F3N16O18S
• Molecular Weight: 1914.23 g/mol
• Exact Mass: 1912.89
• IUPAC Name: (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide
• SMILES: CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C99H123F3N16O18S/c1-9-10-28-79-97(134)118-53-66(121)50-82(118)98(135)117-40-21-30-78(117)92(129)112-86(57(4)5)99(136)114(7)80(47-58-22-13-11-14-23-58)93(130)110-75(45-61-33-37-65(120)38-34-61)95(132)116-39-20-19-29-77(116)91(128)109-73(49-63-51-104-70-27-18-17-26-67(63)70)90(127)108-72(44-60-31-35-64(119)36-32-60)89(126)107-71(41-56(2)3)88(125)111-76(87(124)105-52-83(103)122)54-137-55-84(123)106-74(46-62-42-68(100)85(102)69(101)43-62)94(131)115(8)81(96(133)113(79)6)48-59-24-15-12-16-25-59/h11-18,22-27,31-38,42-43,51,56-57,66,71-82,86,104,119-121H,9-10,19-21,28-30,39-41,44-50,52-55H2,1-8H3,(H2,103,122)(H,105,124)(H,106,123)(H,107,126)(H,108,127)(H,109,128)(H,110,130)(H,111,125)(H,112,129)/t66-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82-,86+/m1/s1
• InChIKey: MFUCMIMDYPFWAW-YYFDEYRBSA-N
• XLogP: 4.20
• TPSA: 474.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.23
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide?

The IUPAC name of (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide (CID 146243485) is (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide is CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide?

The InChIKey is MFUCMIMDYPFWAW-YYFDEYRBSA-N. The full InChI is InChI=1S/C99H123F3N16O18S/c1-9-10-28-79-97(134)118-53-66(121)50-82(118)98(135)117-40-21-30-78(117)92(129)112-86(57(4)5)99(136)114(7)80(47-58-22-13-11-14-23-58)93(130)110-75(45-61-33-37-65(120)38-34-61)95(132)116-39-20-19-29-77(116)91(128)109-73(49-63-51-104-70-27-18-17-26-67(63)70)90(127)108-72(44-60-31-35-64(119)36-32-60)89(126)107-71(41-56(2)3)88(125)111-76(87(124)105-52-83(103)122)54-137-55-84(123)106-74(46-62-42-68(100)85(102)69(101)43-62)94(131)115(8)81(96(133)113(79)6)48-59-24-15-12-16-25-59/h11-18,22-27,31-38,42-43,51,56-57,66,71-82,86,104,119-121H,9-10,19-21,28-30,39-41,44-50,52-55H2,1-8H3,(H2,103,122)(H,105,124)(H,106,123)(H,107,126)(H,108,127)(H,109,128)(H,110,130)(H,111,125)(H,112,129)/t66-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82-,86+/m1/s1.

What are the key properties of (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide?

(3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide has a molecular weight of 1914.23 g/mol, XLogP of 4.20, 21 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18R,20R,24S,27S,30S,36R,39S,42S,45S,48R)-N-(2-amino-2-oxoethyl)-6,27-dibenzyl-24-butyl-20-hydroxy-3,42-bis[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-7,25,28-trimethyl-39-(2-methylpropyl)-2,5,8,11,17,23,26,29,32,38,41,44,47-tridecaoxo-9-propan-2-yl-30-[(3,4,5-trifluorophenyl)methyl]-34-thia-1,4,7,10,16,22,25,28,31,37,40,43,46-tridecazatetracyclo[46.4.0.012,16.018,22]dopentacontane-36-carboxamide is sourced from PubChem (CID 146243485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).