(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide

C72H88F3N13O12 — CID 158217683

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide (PubChem CID 158217683) has the molecular formula C72H88F3N13O12 and a molecular weight of 1384.57 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide
• PubChem CID: 158217683
• Molecular Formula: C72H88F3N13O12
• Molecular Weight: 1384.57 g/mol
• Exact Mass: 1383.66
• IUPAC Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide
• SMILES: 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](CCCCN)NC(=O)CCCC=CCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C72H88F3N13O12/c1-40-64(92)82-57(32-45-37-78-53-25-21-47(73)34-51(45)53)66(94)83-59(33-46-38-79-54-26-22-48(74)35-52(46)54)69(97)87-39-49(75)36-60(87)67(95)86-62(41(2)89)68(96)84-58(31-44-19-23-50(100-4)24-20-44)70(98)88-29-11-27-72(88,3)71(99)85-56(63(77)91)30-43-17-15-42(16-18-43)12-7-5-6-8-14-61(90)81-55(65(93)80-40)13-9-10-28-76/h5,7,15-26,34-35,37-38,40-41,49,55-60,62,78-79,89H,6,8-14,27-33,36,39,76H2,1-4H3,(H2,77,91)(H,80,93)(H,81,90)(H,82,92)(H,83,94)(H,84,96)(H,85,99)(H,86,95)/t40-,41-,49+,55+,56+,57+,58+,59+,60+,62+,72+/m1/s1
• InChIKey: GCWAFOATZOTFNV-VIWBKXBHSA-N
• XLogP: 3.22
• TPSA: 374.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?

The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide (CID 158217683) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide.

What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?

The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-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](CCCCN)NC(=O)CCCC=CCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?

The InChIKey is GCWAFOATZOTFNV-VIWBKXBHSA-N. The full InChI is InChI=1S/C72H88F3N13O12/c1-40-64(92)82-57(32-45-37-78-53-25-21-47(73)34-51(45)53)66(94)83-59(33-46-38-79-54-26-22-48(74)35-52(46)54)69(97)87-39-49(75)36-60(87)67(95)86-62(41(2)89)68(96)84-58(31-44-19-23-50(100-4)24-20-44)70(98)88-29-11-27-72(88,3)71(99)85-56(63(77)91)30-43-17-15-42(16-18-43)12-7-5-6-8-14-61(90)81-55(65(93)80-40)13-9-10-28-76/h5,7,15-26,34-35,37-38,40-41,49,55-60,62,78-79,89H,6,8-14,27-33,36,39,76H2,1-4H3,(H2,77,91)(H,80,93)(H,81,90)(H,82,92)(H,83,94)(H,84,96)(H,85,99)(H,86,95)/t40-,41-,49+,55+,56+,57+,58+,59+,60+,62+,72+/m1/s1.

What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide?

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide has a molecular weight of 1384.57 g/mol, XLogP of 3.22, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide is sourced from PubChem (CID 158217683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).