[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate

C97H120F3N17O19S — CID 153313345

About [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate

[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate (PubChem CID 153313345) has the molecular formula C97H120F3N17O19S and a molecular weight of 1917.19 g/mol. Its IUPAC name is [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate.

Molecular Properties

• Compound Name: [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate
• PubChem CID: 153313345
• Molecular Formula: C97H120F3N17O19S
• Molecular Weight: 1917.19 g/mol
• Exact Mass: 1915.86
• IUPAC Name: [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](COC=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C97H120F3N17O19S/c1-7-8-28-78-96(134)117-41-20-30-77(117)91(129)110-74(52-136-55-118)89(127)112-84(56(2)3)97(135)114(5)79(47-57-21-11-9-12-22-57)92(130)109-73(45-60-33-37-64(120)38-34-60)94(132)116-40-19-29-76(116)90(128)108-71(49-62-50-103-68-26-16-15-25-65(62)68)88(126)107-70(44-59-31-35-63(119)36-32-59)87(125)106-69(27-17-18-39-101)86(124)111-75(85(123)104-51-81(102)121)53-137-54-82(122)105-72(46-61-42-66(98)83(100)67(99)43-61)93(131)115(6)80(95(133)113(78)4)48-58-23-13-10-14-24-58/h9-16,21-26,31-38,42-43,50,55-56,69-80,84,103,119-120H,7-8,17-20,27-30,39-41,44-49,51-54,101H2,1-6H3,(H2,102,121)(H,104,123)(H,105,122)(H,106,125)(H,107,126)(H,108,128)(H,109,130)(H,110,129)(H,111,124)(H,112,127)/t69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-,84-/m0/s1
• InChIKey: VSPSBYYUIDDWTF-NJUJNFSESA-N
• XLogP: 2.59
• TPSA: 515.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.19
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate?

The IUPAC name of [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate (CID 153313345) is [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate.

What is the SMILES notation for [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate?

The canonical SMILES for [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](COC=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate?

The InChIKey is VSPSBYYUIDDWTF-NJUJNFSESA-N. The full InChI is InChI=1S/C97H120F3N17O19S/c1-7-8-28-78-96(134)117-41-20-30-77(117)91(129)110-74(52-136-55-118)89(127)112-84(56(2)3)97(135)114(5)79(47-57-21-11-9-12-22-57)92(130)109-73(45-60-33-37-64(120)38-34-60)94(132)116-40-19-29-76(116)90(128)108-71(49-62-50-103-68-26-16-15-25-65(62)68)88(126)107-70(44-59-31-35-63(119)36-32-59)87(125)106-69(27-17-18-39-101)86(124)111-75(85(123)104-51-81(102)121)53-137-54-82(122)105-72(46-61-42-66(98)83(100)67(99)43-61)93(131)115(6)80(95(133)113(78)4)48-58-23-13-10-14-24-58/h9-16,21-26,31-38,42-43,50,55-56,69-80,84,103,119-120H,7-8,17-20,27-30,39-41,44-49,51-54,101H2,1-6H3,(H2,102,121)(H,104,123)(H,105,122)(H,106,125)(H,107,126)(H,108,128)(H,109,130)(H,110,129)(H,111,124)(H,112,127)/t69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-,84-/m0/s1.

What are the key properties of [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate?

[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate has a molecular weight of 1917.19 g/mol, XLogP of 2.59, 26 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]methyl formate is sourced from PubChem (CID 153313345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).