(3S,6S,12S,15S,18S,20S,24S,27S,30R,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide

C68H80F3N13O14 — CID 166611809

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (PubChem CID 166611809) has the molecular formula C68H80F3N13O14 and a molecular weight of 1360.46 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide
• PubChem CID: 166611809
• Molecular Formula: C68H80F3N13O14
• Molecular Weight: 1360.46 g/mol
• Exact Mass: 1359.59
• IUPAC Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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)[C@H](NC(C)=O)CCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C68H80F3N13O14/c1-35-60(89)78-53(27-40-32-74-49-17-11-42(69)29-47(40)49)62(91)79-55(28-41-33-75-50-18-12-43(70)30-48(41)50)65(94)83-34-44(71)31-56(83)63(92)82-58(36(2)85)64(93)80-54(26-39-7-13-45(97-5)14-8-39)66(95)84-23-6-21-68(84,4)67(96)81-52(59(72)88)25-38-9-15-46(16-10-38)98-24-22-73-57(87)20-19-51(61(90)76-35)77-37(3)86/h7-18,29-30,32-33,35-36,44,51-56,58,74-75,85H,6,19-28,31,34H2,1-5H3,(H2,72,88)(H,73,87)(H,76,90)(H,77,86)(H,78,89)(H,79,91)(H,80,93)(H,81,96)(H,82,92)/t35-,36-,44+,51-,52+,53+,54+,55+,56+,58+,68+/m1/s1
• InChIKey: IMNAFZGVCTYGSV-KIZKREDHSA-N
• XLogP: 1.12
• TPSA: 386.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.46
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	12
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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide (CID 166611809) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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)[C@H](NC(C)=O)CCC(=O)NCCOc3ccc(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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide?

The InChIKey is IMNAFZGVCTYGSV-KIZKREDHSA-N. The full InChI is InChI=1S/C68H80F3N13O14/c1-35-60(89)78-53(27-40-32-74-49-17-11-42(69)29-47(40)49)62(91)79-55(28-41-33-75-50-18-12-43(70)30-48(41)50)65(94)83-34-44(71)31-56(83)63(92)82-58(36(2)85)64(93)80-54(26-39-7-13-45(97-5)14-8-39)66(95)84-23-6-21-68(84,4)67(96)81-52(59(72)88)25-38-9-15-46(16-10-38)98-24-22-73-57(87)20-19-51(61(90)76-35)77-37(3)86/h7-18,29-30,32-33,35-36,44,51-56,58,74-75,85H,6,19-28,31,34H2,1-5H3,(H2,72,88)(H,73,87)(H,76,90)(H,77,86)(H,78,89)(H,79,91)(H,80,93)(H,81,96)(H,82,92)/t35-,36-,44+,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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide has a molecular weight of 1360.46 g/mol, XLogP of 1.12, 10 rotatable bonds, 12 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,33R)-33-acetamido-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,36-nonaoxo-40-oxa-4,10,13,16,22,25,28,31,37-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-3-carboxamide is sourced from PubChem (CID 166611809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).