(3S,6S,12S,15S,18S,20S,24S,27S,30R)-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

C66H77F3N12O13 — CID 166611964

About (3S,6S,12S,15S,18S,20S,24S,27S,30R)-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)-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 166611964) has the molecular formula C66H77F3N12O13 and a molecular weight of 1303.41 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-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)-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: 166611964
• Molecular Formula: C66H77F3N12O13
• Molecular Weight: 1303.41 g/mol
• Exact Mass: 1302.57
• IUPAC Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R)-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)CCCC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C66H77F3N12O13/c1-35-59(86)75-51(27-39-32-72-48-19-13-41(67)29-46(39)48)60(87)76-53(28-40-33-73-49-20-14-42(68)30-47(40)49)63(90)80-34-43(69)31-54(80)61(88)79-57(36(2)82)62(89)77-52(26-38-9-15-44(93-4)16-10-38)64(91)81-23-6-21-66(81,3)65(92)78-50(58(70)85)25-37-11-17-45(18-12-37)94-24-22-71-55(83)7-5-8-56(84)74-35/h9-20,29-30,32-33,35-36,43,50-54,57,72-73,82H,5-8,21-28,31,34H2,1-4H3,(H2,70,85)(H,71,83)(H,74,84)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,79,88)/t35-,36-,43+,50+,51+,52+,53+,54+,57+,66+/m1/s1
• InChIKey: PRCZAYMEHYDTNS-SFZJULBXSA-N
• XLogP: 2.00
• TPSA: 357.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.41
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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)-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)-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 166611964) is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-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)-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)-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)CCCC(=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)-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 PRCZAYMEHYDTNS-SFZJULBXSA-N. The full InChI is InChI=1S/C66H77F3N12O13/c1-35-59(86)75-51(27-39-32-72-48-19-13-41(67)29-46(39)48)60(87)76-53(28-40-33-73-49-20-14-42(68)30-47(40)49)63(90)80-34-43(69)31-54(80)61(88)79-57(36(2)82)62(89)77-52(26-38-9-15-44(93-4)16-10-38)64(91)81-23-6-21-66(81,3)65(92)78-50(58(70)85)25-37-11-17-45(18-12-37)94-24-22-71-55(83)7-5-8-56(84)74-35/h9-20,29-30,32-33,35-36,43,50-54,57,72-73,82H,5-8,21-28,31,34H2,1-4H3,(H2,70,85)(H,71,83)(H,74,84)(H,75,86)(H,76,87)(H,77,89)(H,78,92)(H,79,88)/t35-,36-,43+,50+,51+,52+,53+,54+,57+,66+/m1/s1.

What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-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)-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 1303.41 g/mol, XLogP of 2.00, 9 rotatable bonds, 11 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)-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 166611964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).