18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C107H153F2N15O25S2 — CID 162295156

About 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 162295156) has the molecular formula C107H153F2N15O25S2 and a molecular weight of 2151.61 g/mol. Its IUPAC name is 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 162295156
• Molecular Formula: C107H153F2N15O25S2
• Molecular Weight: 2151.61 g/mol
• Exact Mass: 2150.06
• IUPAC Name: 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• SMILES: C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCC3CCC(F)CC31)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)CC2=O
• InChI: InChI=1S/C107H153F2N15O25S2/c1-107-40-20-43-124(107)105(143)90(52-69-27-34-80(126)35-28-69)123-103(141)88(58-78-61-111-68-116-78)121-104(142)89(59-98(135)136)122-102(140)87(53-73-30-29-72-31-32-76(108)56-81(72)73)120-101(139)86(54-74-60-114-83-37-33-77(109)57-82(74)83)119-94(130)62-115-100(138)84(117-93(129)39-50-150-65-70-21-18-22-71(51-70)66-151-67-75(99(110)137)55-91(107)127)24-16-17-41-112-95(131)63-149-49-47-147-45-42-113-96(132)64-148-48-46-146-44-19-23-79(125)36-38-85(106(144)145)118-92(128)25-14-12-10-8-6-4-2-3-5-7-9-11-13-15-26-97(133)134/h18,21-22,27-28,33-35,37,51,57,60-61,68,72-73,75-76,81,84-90,114,126H,2-17,19-20,23-26,29-32,36,38-50,52-56,58-59,62-67H2,1H3,(H2,110,137)(H,111,116)(H,112,131)(H,113,132)(H,115,138)(H,117,129)(H,118,128)(H,119,130)(H,120,139)(H,121,142)(H,122,140)(H,123,141)(H,133,134)(H,135,136)(H,144,145)/t72?,73?,75-,76?,81?,84-,85-,86-,87-,88-,89-,90-,107-/m0/s1
• InChIKey: NOMRBRMAOSARQA-LTTLOUSYSA-N
• XLogP: 8.32
• TPSA: 602.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.61
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 162295156) is 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCC3CCC(F)CC31)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)CC2=O.

What is the InChIKey of 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is NOMRBRMAOSARQA-LTTLOUSYSA-N. The full InChI is InChI=1S/C107H153F2N15O25S2/c1-107-40-20-43-124(107)105(143)90(52-69-27-34-80(126)35-28-69)123-103(141)88(58-78-61-111-68-116-78)121-104(142)89(59-98(135)136)122-102(140)87(53-73-30-29-72-31-32-76(108)56-81(72)73)120-101(139)86(54-74-60-114-83-37-33-77(109)57-82(74)83)119-94(130)62-115-100(138)84(117-93(129)39-50-150-65-70-21-18-22-71(51-70)66-151-67-75(99(110)137)55-91(107)127)24-16-17-41-112-95(131)63-149-49-47-147-45-42-113-96(132)64-148-48-46-146-44-19-23-79(125)36-38-85(106(144)145)118-92(128)25-14-12-10-8-6-4-2-3-5-7-9-11-13-15-26-97(133)134/h18,21-22,27-28,33-35,37,51,57,60-61,68,72-73,75-76,81,84-90,114,126H,2-17,19-20,23-26,29-32,36,38-50,52-56,58-59,62-67H2,1H3,(H2,110,137)(H,111,116)(H,112,131)(H,113,132)(H,115,138)(H,117,129)(H,118,128)(H,119,130)(H,120,139)(H,121,142)(H,122,140)(H,123,141)(H,133,134)(H,135,136)(H,144,145)/t72?,73?,75-,76?,81?,84-,85-,86-,87-,88-,89-,90-,107-/m0/s1.

What are the key properties of 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2151.61 g/mol, XLogP of 8.32, 55 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-7-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-8-methyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 162295156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).