(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide

C66H77F3N12O12 — CID 166611810

About (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide (PubChem CID 166611810) has the molecular formula C66H77F3N12O12 and a molecular weight of 1287.41 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide
• PubChem CID: 166611810
• Molecular Formula: C66H77F3N12O12
• Molecular Weight: 1287.41 g/mol
• Exact Mass: 1286.57
• IUPAC Name: (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-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]c4cc(F)ccc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C66H77F3N12O12/c1-35-58(85)75-51(27-41-33-72-48-21-17-42(67)29-47(41)48)60(87)76-53(28-40-32-73-49-30-43(68)16-20-46(40)49)63(90)80-34-44(69)31-54(80)61(88)79-56(36(2)82)62(89)77-52(26-38-12-18-45(93-4)19-13-38)64(91)81-24-8-22-66(81,3)65(92)78-50(57(70)84)25-37-10-14-39(15-11-37)59(86)71-23-7-5-6-9-55(83)74-35/h10-21,29-30,32-33,35-36,44,50-54,56,72-73,82H,5-9,22-28,31,34H2,1-4H3,(H2,70,84)(H,71,86)(H,74,83)(H,75,85)(H,76,87)(H,77,89)(H,78,92)(H,79,88)/t35-,36+,44+,50+,51+,52+,53+,54+,56+,66+/m1/s1
• InChIKey: DVDNATWDTJIJRR-OIZCFTDGSA-N
• XLogP: 2.63
• TPSA: 348.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.41
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide?

The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide (CID 166611810) is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide.

What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide?

The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-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]c4cc(F)ccc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)c3ccc(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-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide?

The InChIKey is DVDNATWDTJIJRR-OIZCFTDGSA-N. The full InChI is InChI=1S/C66H77F3N12O12/c1-35-58(85)75-51(27-41-33-72-48-21-17-42(67)29-47(41)48)60(87)76-53(28-40-32-73-49-30-43(68)16-20-46(40)49)63(90)80-34-44(69)31-54(80)61(88)79-56(36(2)82)62(89)77-52(26-38-12-18-45(93-4)19-13-38)64(91)81-24-8-22-66(81,3)65(92)78-50(57(70)84)25-37-10-14-39(15-11-37)59(86)71-23-7-5-6-9-55(83)74-35/h10-21,29-30,32-33,35-36,44,50-54,56,72-73,82H,5-9,22-28,31,34H2,1-4H3,(H2,70,84)(H,71,86)(H,74,83)(H,75,85)(H,76,87)(H,77,89)(H,78,92)(H,79,88)/t35-,36+,44+,50+,51+,52+,53+,54+,56+,66+/m1/s1.

What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide?

(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide has a molecular weight of 1287.41 g/mol, XLogP of 2.63, 9 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(6-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,39-nonaoxo-4,10,13,16,22,25,28,31,38-nonazatetracyclo[38.2.2.06,10.018,22]tetratetraconta-1(43),40(44),41-triene-3-carboxamide is sourced from PubChem (CID 166611810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).