(3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide

C68H78F3N9O12 — CID 158173827

About (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide

(3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide (PubChem CID 158173827) has the molecular formula C68H78F3N9O12 and a molecular weight of 1270.42 g/mol. Its IUPAC name is (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide
• PubChem CID: 158173827
• Molecular Formula: C68H78F3N9O12
• Molecular Weight: 1270.42 g/mol
• Exact Mass: 1269.57
• IUPAC Name: (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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](CC3=CCc4ccc(F)cc43)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@@H](C)NC(=O)CCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)CC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C68H78F3N9O12/c1-37-57(82)30-45(28-46-35-74-53-22-19-48(70)33-52(46)53)63(87)76-55(29-43-16-15-41-17-18-47(69)32-51(41)43)66(90)79-36-49(71)34-56(79)64(88)78-60(38(2)81)65(89)77-54(27-40-11-20-50(92-4)21-12-40)67(91)80-25-7-23-68(80,3)58(83)31-44(61(72)85)26-39-9-13-42(14-10-39)62(86)73-24-6-5-8-59(84)75-37/h9-14,16-22,32-33,35,37-38,44-45,49,54-56,60,74,81H,5-8,15,23-31,34,36H2,1-4H3,(H2,72,85)(H,73,86)(H,75,84)(H,76,87)(H,77,89)(H,78,88)/t37-,38-,44-,45-,49+,54+,55+,56+,60+,68+/m1/s1
• InChIKey: FXTPUOVRMKKEFD-KRYHOHOXSA-N
• XLogP: 4.72
• TPSA: 308.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.42
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?

The IUPAC name of (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide (CID 158173827) is (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide.

What is the SMILES notation for (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?

The canonical SMILES for (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-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](CC3=CCc4ccc(F)cc43)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@@H](C)NC(=O)CCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)CC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?

The InChIKey is FXTPUOVRMKKEFD-KRYHOHOXSA-N. The full InChI is InChI=1S/C68H78F3N9O12/c1-37-57(82)30-45(28-46-35-74-53-22-19-48(70)33-52(46)53)63(87)76-55(29-43-16-15-41-17-18-47(69)32-51(41)43)66(90)79-36-49(71)34-56(79)64(88)78-60(38(2)81)65(89)77-54(27-40-11-20-50(92-4)21-12-40)67(91)80-25-7-23-68(80,3)58(83)31-44(61(72)85)26-39-9-13-42(14-10-39)62(86)73-24-6-5-8-59(84)75-37/h9-14,16-22,32-33,35,37-38,44-45,49,54-56,60,74,81H,5-8,15,23-31,34,36H2,1-4H3,(H2,72,85)(H,73,86)(H,75,84)(H,76,87)(H,77,89)(H,78,88)/t37-,38-,44-,45-,49+,54+,55+,56+,60+,68+/m1/s1.

What are the key properties of (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide?

(3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide has a molecular weight of 1270.42 g/mol, XLogP of 4.72, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide is sourced from PubChem (CID 158173827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).