(8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide

C68H78F2N14O11 — CID 169069841

IUPAC(8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCC3CCN(CC3)C(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H78F2N14O11/c1-37-60(87)78-55(29-44-34-74-52-18-14-46(70)31-50(44)52)63(90)80-54(28-43-33-73-51-17-13-45(69)30-49(43)51)62(89)77-38(2)61(88)79-56(32-47-35-72-36-75-47)64(91)81-57(27-41-8-15-48(95-4)16-9-41)66(93)84-23-5-22-68(84,3)67(94)82-53(59(71)86)26-40-6-11-42(12-7-40)65(92)83-24-20-39(21-25-83)10-19-58(85)76-37/h6-9,11-18,30-31,33-39,53-57,73-74H,5,10,19-29,32H2,1-4H3,(H2,71,86)(H,72,75)(H,76,85)(H,77,89)(H,78,87)(H,79,88)(H,80,90)(H,81,91)(H,82,94)/t37-,38+,53+,54+,55+,56+,57+,68+/m1/s1
InChIKeyIXNLLAMZGRRDQD-RSIYQZHZSA-N
MW1305.45 g/mol
LogP3.12
Rot. Bonds10

About (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide

(8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide (PubChem CID 169069841) has the molecular formula C68H78F2N14O11 and a molecular weight of 1305.45 g/mol. Its IUPAC name is (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide
PubChem CID169069841
Molecular FormulaC68H78F2N14O11
Molecular Weight1305.45 g/mol
Exact Mass1304.59
IUPAC Name(8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCC3CCN(CC3)C(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H78F2N14O11/c1-37-60(87)78-55(29-44-34-74-52-18-14-46(70)31-50(44)52)63(90)80-54(28-43-33-73-51-17-13-45(69)30-49(43)51)62(89)77-38(2)61(88)79-56(32-47-35-72-36-75-47)64(91)81-57(27-41-8-15-48(95-4)16-9-41)66(93)84-23-5-22-68(84,3)67(94)82-53(59(71)86)26-40-6-11-42(12-7-40)65(92)83-24-20-39(21-25-83)10-19-58(85)76-37/h6-9,11-18,30-31,33-39,53-57,73-74H,5,10,19-29,32H2,1-4H3,(H2,71,86)(H,72,75)(H,76,85)(H,77,89)(H,78,87)(H,79,88)(H,80,90)(H,81,91)(H,82,94)/t37-,38+,53+,54+,55+,56+,57+,68+/m1/s1
InChIKeyIXNLLAMZGRRDQD-RSIYQZHZSA-N
XLogP3.12
TPSA356.90 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.45
LogP ≤ 53.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
The IUPAC name of (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide (CID 169069841) is (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide.
What is the SMILES notation for (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
The canonical SMILES for (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCC3CCN(CC3)C(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
The InChIKey is IXNLLAMZGRRDQD-RSIYQZHZSA-N. The full InChI is InChI=1S/C68H78F2N14O11/c1-37-60(87)78-55(29-44-34-74-52-18-14-46(70)31-50(44)52)63(90)80-54(28-43-33-73-51-17-13-45(69)30-49(43)51)62(89)77-38(2)61(88)79-56(32-47-35-72-36-75-47)64(91)81-57(27-41-8-15-48(95-4)16-9-41)66(93)84-23-5-22-68(84,3)67(94)82-53(59(71)86)26-40-6-11-42(12-7-40)65(92)83-24-20-39(21-25-83)10-19-58(85)76-37/h6-9,11-18,30-31,33-39,53-57,73-74H,5,10,19-29,32H2,1-4H3,(H2,71,86)(H,72,75)(H,76,85)(H,77,89)(H,78,87)(H,79,88)(H,80,90)(H,81,91)(H,82,94)/t37-,38+,53+,54+,55+,56+,57+,68+/m1/s1.
What are the key properties of (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide?
(8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide has a molecular weight of 1305.45 g/mol, XLogP of 3.12, 10 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,17S,20S,23S,26S,29S,32R)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,23,32-trimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-triene-8-carboxamide is sourced from PubChem (CID 169069841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).