3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate

C67H96N13O18S2- — CID 168730038

About 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate

3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate (PubChem CID 168730038) has the molecular formula C67H96N13O18S2- and a molecular weight of 1435.71 g/mol. Its IUPAC name is 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate
• PubChem CID: 168730038
• Molecular Formula: C67H96N13O18S2-
• Molecular Weight: 1435.71 g/mol
• Exact Mass: 1434.64
• IUPAC Name: 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCCC[NH3+])C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)[O-])NC1=O
• InChI: InChI=1S/C67H97N13O18S2/c1-38(2)27-47-61(90)73-49(32-56(85)86)63(92)78-57(39(3)4)67(96)80-24-12-15-53(80)65(94)75-48(31-40-16-18-43(81)19-17-40)62(91)72-46(20-21-55(83)84)60(89)76-50(58(69)87)36-99-34-41-28-42-30-44(29-41)97-25-9-5-6-10-26-98-70-33-54(82)71-45(13-7-8-22-68)59(88)77-51(37-100-35-42)66(95)79-23-11-14-52(79)64(93)74-47/h16-19,28-30,33,38-39,45-53,57,81H,5-15,20-27,31-32,34-37,68H2,1-4H3,(H2,69,87)(H,71,82)(H,72,91)(H,73,90)(H,74,93)(H,75,94)(H,76,89)(H,77,88)(H,78,92)(H,83,84)(H,85,86)/p-1/b70-33+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
• InChIKey: LWLPQEYSRCLXEB-MTFGOLTRSA-M
• XLogP: -2.80
• TPSA: 475.46 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.71
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate?

The IUPAC name of 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate (CID 168730038) is 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate.

What is the SMILES notation for 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate?

The canonical SMILES for 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCCC[NH3+])C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)[O-])NC1=O.

What is the InChIKey of 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate?

The InChIKey is LWLPQEYSRCLXEB-MTFGOLTRSA-M. The full InChI is InChI=1S/C67H97N13O18S2/c1-38(2)27-47-61(90)73-49(32-56(85)86)63(92)78-57(39(3)4)67(96)80-24-12-15-53(80)65(94)75-48(31-40-16-18-43(81)19-17-40)62(91)72-46(20-21-55(83)84)60(89)76-50(58(69)87)36-99-34-41-28-42-30-44(29-41)97-25-9-5-6-10-26-98-70-33-54(82)71-45(13-7-8-22-68)59(88)77-51(37-100-35-42)66(95)79-23-11-14-52(79)64(93)74-47/h16-19,28-30,33,38-39,45-53,57,81H,5-15,20-27,31-32,34-37,68H2,1-4H3,(H2,69,87)(H,71,82)(H,72,91)(H,73,90)(H,74,93)(H,75,94)(H,76,89)(H,77,88)(H,78,92)(H,83,84)(H,85,86)/p-1/b70-33+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1.

What are the key properties of 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate?

3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate has a molecular weight of 1435.71 g/mol, XLogP of -2.80, 15 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,7S,10S,13S,16S,22S,25S,28S,31R,48E,52S)-52-(4-azaniumylbutyl)-31-carbamoyl-13-(carboxylatomethyl)-25-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-2,8,11,14,17,23,26,29,50,53-decaoxo-16-propan-2-yl-40,47-dioxa-33,56-dithia-3,9,12,15,18,24,27,30,48,51,54-undecazapentacyclo[35.17.3.135,39.03,7.018,22]octapentaconta-35(58),36,38,48-tetraen-28-yl]propanoate is sourced from PubChem (CID 168730038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).