(7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide

C72H86F3N15O15 — CID 166611999

IUPAC(7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)CCNC(=O)c3cccc(c3)C(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H86F3N15O15/c1-36-61(94)81-37(2)62(95)84-55(28-43-33-79-51-19-15-45(73)30-49(43)51)66(99)85-57(29-44-34-80-52-20-16-46(74)31-50(44)52)69(102)89-35-47(75)32-58(89)67(100)88-59(38(3)91)68(101)86-56(26-40-13-17-48(105-6)18-14-40)70(103)90-25-9-22-72(90,5)71(104)87-53(60(76)93)12-8-23-77-63(96)41-10-7-11-42(27-41)64(97)78-24-21-54(65(98)82-36)83-39(4)92/h7,10-11,13-20,27,30-31,33-34,36-38,47,53-59,79-80,91H,8-9,12,21-26,28-29,32,35H2,1-6H3,(H2,76,93)(H,77,96)(H,78,97)(H,81,94)(H,82,98)(H,83,92)(H,84,95)(H,85,99)(H,86,101)(H,87,104)(H,88,100)/t36-,37+,38-,47-,53-,54-,55-,56-,57-,58-,59-,72-/m0/s1
InChIKeyLMLZNMVNAZYMAR-ZMPLULSTSA-N
MW1458.56 g/mol
LogP0.43
Rot. Bonds10

About (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide

(7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide (PubChem CID 166611999) has the molecular formula C72H86F3N15O15 and a molecular weight of 1458.56 g/mol. Its IUPAC name is (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide
PubChem CID166611999
Molecular FormulaC72H86F3N15O15
Molecular Weight1458.56 g/mol
Exact Mass1457.64
IUPAC Name(7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)CCNC(=O)c3cccc(c3)C(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H86F3N15O15/c1-36-61(94)81-37(2)62(95)84-55(28-43-33-79-51-19-15-45(73)30-49(43)51)66(99)85-57(29-44-34-80-52-20-16-46(74)31-50(44)52)69(102)89-35-47(75)32-58(89)67(100)88-59(38(3)91)68(101)86-56(26-40-13-17-48(105-6)18-14-40)70(103)90-25-9-22-72(90,5)71(104)87-53(60(76)93)12-8-23-77-63(96)41-10-7-11-42(27-41)64(97)78-24-21-54(65(98)82-36)83-39(4)92/h7,10-11,13-20,27,30-31,33-34,36-38,47,53-59,79-80,91H,8-9,12,21-26,28-29,32,35H2,1-6H3,(H2,76,93)(H,77,96)(H,78,97)(H,81,94)(H,82,98)(H,83,92)(H,84,95)(H,85,99)(H,86,101)(H,87,104)(H,88,100)/t36-,37+,38-,47-,53-,54-,55-,56-,57-,58-,59-,72-/m0/s1
InChIKeyLMLZNMVNAZYMAR-ZMPLULSTSA-N
XLogP0.43
TPSA435.75 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.56
LogP ≤ 50.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide?
The IUPAC name of (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide (CID 166611999) is (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide.
What is the SMILES notation for (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide?
The canonical SMILES for (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)CCNC(=O)c3cccc(c3)C(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide?
The InChIKey is LMLZNMVNAZYMAR-ZMPLULSTSA-N. The full InChI is InChI=1S/C72H86F3N15O15/c1-36-61(94)81-37(2)62(95)84-55(28-43-33-79-51-19-15-45(73)30-49(43)51)66(99)85-57(29-44-34-80-52-20-16-46(74)31-50(44)52)69(102)89-35-47(75)32-58(89)67(100)88-59(38(3)91)68(101)86-56(26-40-13-17-48(105-6)18-14-40)70(103)90-25-9-22-72(90,5)71(104)87-53(60(76)93)12-8-23-77-63(96)41-10-7-11-42(27-41)64(97)78-24-21-54(65(98)82-36)83-39(4)92/h7,10-11,13-20,27,30-31,33-34,36-38,47,53-59,79-80,91H,8-9,12,21-26,28-29,32,35H2,1-6H3,(H2,76,93)(H,77,96)(H,78,97)(H,81,94)(H,82,98)(H,83,92)(H,84,95)(H,85,99)(H,86,101)(H,87,104)(H,88,100)/t36-,37+,38-,47-,53-,54-,55-,56-,57-,58-,59-,72-/m0/s1.
What are the key properties of (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide?
(7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide has a molecular weight of 1458.56 g/mol, XLogP of 0.43, 10 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,16S,19S,22S,24S,28S,31S,34R,37S,40S)-40-acetamido-24-fluoro-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-19-[(1S)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,34,37-trimethyl-2,9,15,18,21,27,30,33,36,39,44-undecaoxo-3,8,14,17,20,26,29,32,35,38,43-undecazatetracyclo[43.3.1.010,14.022,26]nonatetraconta-1(49),45,47-triene-7-carboxamide is sourced from PubChem (CID 166611999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).