3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate

C64H92N13O19S2- — CID 168730099

About 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate

3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate (PubChem CID 168730099) has the molecular formula C64H92N13O19S2- and a molecular weight of 1411.65 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate
• PubChem CID: 168730099
• Molecular Formula: C64H92N13O19S2-
• Molecular Weight: 1411.65 g/mol
• Exact Mass: 1410.61
• IUPAC Name: 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=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@@H](C)O)NC(=O)[C@H](CC(=O)[O-])NC1=O
• InChI: InChI=1S/C64H93N13O19S2/c1-35(2)24-45-59(89)72-47(29-53(83)84)61(91)76-54(37(4)78)64(94)77-21-11-13-50(77)63(93)73-46(28-38-14-16-41(79)17-15-38)60(90)70-44(18-19-52(81)82)58(88)74-48(55(66)85)33-97-31-39-25-40-27-42(26-39)95-22-9-5-6-10-23-96-67-30-51(80)69-43(12-7-8-20-65)57(87)75-49(34-98-32-40)62(92)68-36(3)56(86)71-45/h14-17,25-27,30,35-37,43-50,54,78-79H,5-13,18-24,28-29,31-34,65H2,1-4H3,(H2,66,85)(H,68,92)(H,69,80)(H,70,90)(H,71,86)(H,72,89)(H,73,93)(H,74,88)(H,75,87)(H,76,91)(H,81,82)(H,83,84)/p-1/b67-30+/t36-,37+,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
• InChIKey: SSIOYEAXVKTBLF-CIAJCZTPSA-M
• XLogP: -4.56
• TPSA: 504.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.65
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate?

The IUPAC name of 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate (CID 168730099) is 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate.

What is the SMILES notation for 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate?

The canonical SMILES for 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=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@@H](C)O)NC(=O)[C@H](CC(=O)[O-])NC1=O.

What is the InChIKey of 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate?

The InChIKey is SSIOYEAXVKTBLF-CIAJCZTPSA-M. The full InChI is InChI=1S/C64H93N13O19S2/c1-35(2)24-45-59(89)72-47(29-53(83)84)61(91)76-54(37(4)78)64(94)77-21-11-13-50(77)63(93)73-46(28-38-14-16-41(79)17-15-38)60(90)70-44(18-19-52(81)82)58(88)74-48(55(66)85)33-97-31-39-25-40-27-42(26-39)95-22-9-5-6-10-23-96-67-30-51(80)69-43(12-7-8-20-65)57(87)75-49(34-98-32-40)62(92)68-36(3)56(86)71-45/h14-17,25-27,30,35-37,43-50,54,78-79H,5-13,18-24,28-29,31-34,65H2,1-4H3,(H2,66,85)(H,68,92)(H,69,80)(H,70,90)(H,71,86)(H,72,89)(H,73,93)(H,74,88)(H,75,87)(H,76,91)(H,81,82)(H,83,84)/p-1/b67-30+/t36-,37+,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1.

What are the key properties of 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate?

3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate has a molecular weight of 1411.65 g/mol, XLogP of -4.56, 15 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,22S,25S,28S,31S,34R,37S,40E)-37-(4-azaniumylbutyl)-7-carbamoyl-25-(carboxylatomethyl)-22-[(1R)-1-hydroxyethyl]-13-[(4-hydroxyphenyl)methyl]-31-methyl-28-(2-methylpropyl)-9,12,15,21,24,27,30,33,36,39-decaoxo-42,49-dioxa-5,53-dithia-8,11,14,20,23,26,29,32,35,38,41-undecazatetracyclo[32.17.3.13,50.016,20]pentapentaconta-1,3(55),40,50-tetraen-10-yl]propanoate is sourced from PubChem (CID 168730099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).