[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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

C95H118N16O21S — CID 130415999

About [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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 130415999) has the molecular formula C95H118N16O21S and a molecular weight of 1852.15 g/mol. Its IUPAC name is [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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: 130415999
• Molecular Formula: C95H118N16O21S
• Molecular Weight: 1852.15 g/mol
• Exact Mass: 1850.84
• IUPAC Name: [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](COC=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C95H118N16O21S/c1-8-9-29-76-95(131)111-50-66(116)46-79(111)90(126)105-74(51-132-54-112)87(123)99-56(4)91(127)108(6)77(42-58-23-15-11-16-24-58)88(124)104-73(41-61-32-36-64(114)37-33-61)93(129)110-49-65(115)45-78(110)89(125)103-71(44-62-47-97-68-28-20-19-27-67(62)68)86(122)102-70(39-60-30-34-63(113)35-31-60)85(121)101-69(38-55(2)3)84(120)106-75(83(119)98-48-81(96)117)52-133-53-82(118)100-72(40-57-21-13-10-14-22-57)92(128)109(7)80(94(130)107(76)5)43-59-25-17-12-18-26-59/h10-28,30-37,47,54-56,65-66,69-80,97,113-116H,8-9,29,38-46,48-53H2,1-7H3,(H2,96,117)(H,98,119)(H,99,123)(H,100,118)(H,101,121)(H,102,122)(H,103,125)(H,104,124)(H,105,126)(H,106,120)/t56-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-/m0/s1
• InChIKey: CJTUHWHPDZXBCT-GUMHGLAWSA-N
• XLogP: 0.40
• TPSA: 529.55 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.15
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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 130415999) is [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](COC=O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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 CJTUHWHPDZXBCT-GUMHGLAWSA-N. The full InChI is InChI=1S/C95H118N16O21S/c1-8-9-29-76-95(131)111-50-66(116)46-79(111)90(126)105-74(51-132-54-112)87(123)99-56(4)91(127)108(6)77(42-58-23-15-11-16-24-58)88(124)104-73(41-61-32-36-64(114)37-33-61)93(129)110-49-65(115)45-78(110)89(125)103-71(44-62-47-97-68-28-20-19-27-67(62)68)86(122)102-70(39-60-30-34-63(113)35-31-60)85(121)101-69(38-55(2)3)84(120)106-75(83(119)98-48-81(96)117)52-133-53-82(118)100-72(40-57-21-13-10-14-22-57)92(128)109(7)80(94(130)107(76)5)43-59-25-17-12-18-26-59/h10-28,30-37,47,54-56,65-66,69-80,97,113-116H,8-9,29,38-46,48-53H2,1-7H3,(H2,96,117)(H,98,119)(H,99,123)(H,100,118)(H,101,121)(H,102,122)(H,103,125)(H,104,124)(H,105,126)(H,106,120)/t56-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-/m0/s1.

What are the key properties of [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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 1852.15 g/mol, XLogP of 0.40, 23 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-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 130415999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).