(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide

C79H110N16O16S — CID 166704059

About (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide (PubChem CID 166704059) has the molecular formula C79H110N16O16S and a molecular weight of 1571.91 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide
• PubChem CID: 166704059
• Molecular Formula: C79H110N16O16S
• Molecular Weight: 1571.91 g/mol
• Exact Mass: 1570.80
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide
• SMILES: CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C79H110N16O16S/c1-12-56-71(103)92-66(50(8)96)76(108)89-60(40-52-27-18-14-19-28-52)79(111)94(11)49(7)69(101)88-59(41-53-33-35-55(36-34-53)54-29-20-15-21-30-54)78(110)93(10)48(6)68(100)87-57(31-22-23-37-80)72(104)84-47(5)77(109)95-38-24-32-62(95)74(106)90-61(70(102)82-42-63(97)81-9)43-112-44-64(98)85-58(39-51-25-16-13-17-26-51)73(105)91-65(45(2)3)75(107)83-46(4)67(99)86-56/h13-21,25-30,33-36,45-50,56-62,65-66,96H,12,22-24,31-32,37-44,80H2,1-11H3,(H,81,97)(H,82,102)(H,83,107)(H,84,104)(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,89,108)(H,90,106)(H,91,105)(H,92,103)/t46-,47-,48-,49-,50+,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
• InChIKey: INTRVUMAMXGGKD-TUOGZWIDSA-N
• XLogP: -0.86
• TPSA: 456.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.91
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide (CID 166704059) is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide is CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?

The InChIKey is INTRVUMAMXGGKD-TUOGZWIDSA-N. The full InChI is InChI=1S/C79H110N16O16S/c1-12-56-71(103)92-66(50(8)96)76(108)89-60(40-52-27-18-14-19-28-52)79(111)94(11)49(7)69(101)88-59(41-53-33-35-55(36-34-53)54-29-20-15-21-30-54)78(110)93(10)48(6)68(100)87-57(31-22-23-37-80)72(104)84-47(5)77(109)95-38-24-32-62(95)74(106)90-61(70(102)82-42-63(97)81-9)43-112-44-64(98)85-58(39-51-25-16-13-17-26-51)73(105)91-65(45(2)3)75(107)83-46(4)67(99)86-56/h13-21,25-30,33-36,45-50,56-62,65-66,96H,12,22-24,31-32,37-44,80H2,1-11H3,(H,81,97)(H,82,102)(H,83,107)(H,84,104)(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,89,108)(H,90,106)(H,91,105)(H,92,103)/t46-,47-,48-,49-,50+,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide?

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide has a molecular weight of 1571.91 g/mol, XLogP of -0.86, 17 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-6-(4-aminobutyl)-18,33-dibenzyl-24-ethyl-21-[(1R)-1-hydroxyethyl]-3,9,10,15,16,27-hexamethyl-N-[2-(methylamino)-2-oxoethyl]-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12-[(4-phenylphenyl)methyl]-30-propan-2-yl-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontane-39-carboxamide is sourced from PubChem (CID 166704059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).