(14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide

C74H79F3N12O11 — CID 158274436

About (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide

(14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide (PubChem CID 158274436) has the molecular formula C74H79F3N12O11 and a molecular weight of 1369.51 g/mol. Its IUPAC name is (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide.

Molecular Properties

• Compound Name: (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide
• PubChem CID: 158274436
• Molecular Formula: C74H79F3N12O11
• Molecular Weight: 1369.51 g/mol
• Exact Mass: 1368.59
• IUPAC Name: (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CC[C@H](F)N3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)c3ccc(cc3)-c3ccc(cc3)CNCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C74H79F3N12O11/c1-40-66(92)83-59(32-49-38-80-56-24-20-51(75)34-54(49)56)68(94)84-61(33-50-39-81-57-25-21-52(76)35-55(50)57)72(98)89-62(26-27-63(89)77)69(95)87-64(41(2)90)70(96)85-60(31-43-12-22-53(100-4)23-13-43)71(97)88-29-5-28-74(88,3)73(99)86-58(65(78)91)30-42-6-8-44(9-7-42)36-79-37-45-10-14-46(15-11-45)47-16-18-48(19-17-47)67(93)82-40/h6-25,34-35,38-41,58-64,79-81,90H,5,26-33,36-37H2,1-4H3,(H2,78,91)(H,82,93)(H,83,92)(H,84,94)(H,85,96)(H,86,99)(H,87,95)/t40-,41-,58+,59+,60+,61+,62+,63-,64+,74+/m1/s1
• InChIKey: GJKXOBPQZUZRAR-WTCPPZJASA-N
• XLogP: 5.25
• TPSA: 331.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1369.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide?

The IUPAC name of (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide (CID 158274436) is (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide.

What is the SMILES notation for (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide?

The canonical SMILES for (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CC[C@H](F)N3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)c3ccc(cc3)-c3ccc(cc3)CNCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide?

The InChIKey is GJKXOBPQZUZRAR-WTCPPZJASA-N. The full InChI is InChI=1S/C74H79F3N12O11/c1-40-66(92)83-59(32-49-38-80-56-24-20-51(75)34-54(49)56)68(94)84-61(33-50-39-81-57-25-21-52(76)35-55(50)57)72(98)89-62(26-27-63(89)77)69(95)87-64(41(2)90)70(96)85-60(31-43-12-22-53(100-4)23-13-43)71(97)88-29-5-28-74(88,3)73(99)86-58(65(78)91)30-42-6-8-44(9-7-42)36-79-37-45-10-14-46(15-11-45)47-16-18-48(19-17-47)67(93)82-40/h6-25,34-35,38-41,58-64,79-81,90H,5,26-33,36-37H2,1-4H3,(H2,78,91)(H,82,93)(H,83,92)(H,84,94)(H,85,96)(H,86,99)(H,87,95)/t40-,41-,58+,59+,60+,61+,62+,63-,64+,74+/m1/s1.

What are the key properties of (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide?

(14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide has a molecular weight of 1369.51 g/mol, XLogP of 5.25, 9 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17S,23S,26S,29S,32S,35S,38S,41R)-32-fluoro-35,38-bis[(5-fluoro-1H-indol-3-yl)methyl]-26-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-17,41-dimethyl-16,22,25,28,34,37,40,43-octaoxo-7,15,21,24,27,33,36,39,42-nonazahexacyclo[42.2.2.22,5.29,12.017,21.029,33]dopentaconta-1(47),2(52),3,5(51),9,11,44(48),45,49-nonaene-14-carboxamide is sourced from PubChem (CID 158274436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).