(3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide

C68H81F3N14O13 — CID 163709689

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (PubChem CID 163709689) has the molecular formula C68H81F3N14O13 and a molecular weight of 1359.47 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
• PubChem CID: 163709689
• Molecular Formula: C68H81F3N14O13
• Molecular Weight: 1359.47 g/mol
• Exact Mass: 1358.61
• IUPAC Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-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)CNC(=O)[C@@H](NC(C)=O)CCNCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C68H81F3N14O13/c1-35-60(90)79-53(25-41-31-74-49-17-13-43(69)27-47(41)49)62(92)80-55(26-42-32-75-50-18-14-44(70)28-48(42)50)65(95)84-34-45(71)29-56(84)63(93)83-58(36(2)86)64(94)81-54(24-39-11-15-46(98-5)16-12-39)66(96)85-22-6-20-68(85,4)67(97)82-52(59(72)89)23-38-7-9-40(10-8-38)30-73-21-19-51(78-37(3)87)61(91)76-33-57(88)77-35/h7-18,27-28,31-32,35-36,45,51-56,58,73-75,86H,6,19-26,29-30,33-34H2,1-5H3,(H2,72,89)(H,76,91)(H,77,88)(H,78,87)(H,79,90)(H,80,92)(H,81,94)(H,82,97)(H,83,93)/t35-,36-,45+,51+,52+,53+,54+,55+,56+,58+,68+/m1/s1
• InChIKey: KICTXGZKQYJVHU-PYBNZDMZSA-N
• XLogP: 0.44
• TPSA: 389.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.47
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?

The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (CID 163709689) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide.

What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?

The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-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)CNC(=O)[C@@H](NC(C)=O)CCNCc3ccc(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,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?

The InChIKey is KICTXGZKQYJVHU-PYBNZDMZSA-N. The full InChI is InChI=1S/C68H81F3N14O13/c1-35-60(90)79-53(25-41-31-74-49-17-13-43(69)27-47(41)49)62(92)80-55(26-42-32-75-50-18-14-44(70)28-48(42)50)65(95)84-34-45(71)29-56(84)63(93)83-58(36(2)86)64(94)81-54(24-39-11-15-46(98-5)16-12-39)66(96)85-22-6-20-68(85,4)67(97)82-52(59(72)89)23-38-7-9-40(10-8-38)30-73-21-19-51(78-37(3)87)61(91)76-33-57(88)77-35/h7-18,27-28,31-32,35-36,45,51-56,58,73-75,86H,6,19-26,29-30,33-34H2,1-5H3,(H2,72,89)(H,76,91)(H,77,88)(H,78,87)(H,79,90)(H,80,92)(H,81,94)(H,82,97)(H,83,93)/t35-,36-,45+,51+,52+,53+,54+,55+,56+,58+,68+/m1/s1.

What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?

(3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide has a molecular weight of 1359.47 g/mol, XLogP of 0.44, 10 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,36S)-36-acetamido-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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide is sourced from PubChem (CID 163709689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).