[(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate

C93H116N16O20S — CID 130416002

About [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate

[(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate (PubChem CID 130416002) has the molecular formula C93H116N16O20S and a molecular weight of 1810.11 g/mol. Its IUPAC name is [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate.

Molecular Properties

• Compound Name: [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate
• PubChem CID: 130416002
• Molecular Formula: C93H116N16O20S
• Molecular Weight: 1810.11 g/mol
• Exact Mass: 1808.83
• IUPAC Name: [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=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/C93H116N16O20S/c1-9-10-30-75-92(127)105(5)50-80(115)99-73(51-129-54-110)86(121)97-56(4)89(124)107(7)76(43-58-24-16-12-17-25-58)87(122)103-72(42-61-33-37-64(112)38-34-61)91(126)109-49-65(113)46-77(109)88(123)102-70(45-62-47-95-67-29-21-20-28-66(62)67)85(120)101-69(40-60-31-35-63(111)36-32-60)84(119)100-68(39-55(2)3)83(118)104-74(82(117)96-48-79(94)114)52-130-53-81(116)98-71(41-57-22-14-11-15-23-57)90(125)108(8)78(93(128)106(75)6)44-59-26-18-13-19-27-59/h11-29,31-38,47,54-56,65,68-78,95,111-113H,9-10,30,39-46,48-53H2,1-8H3,(H2,94,114)(H,96,117)(H,97,121)(H,98,116)(H,99,115)(H,100,119)(H,101,120)(H,102,123)(H,103,122)(H,104,118)/t56-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-/m0/s1
• InChIKey: NYWRAWGQEBTWCM-GSBBTQOCSA-N
• XLogP: 0.89
• TPSA: 509.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.11
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate?

The IUPAC name of [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate (CID 130416002) is [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate.

What is the SMILES notation for [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate?

The canonical SMILES for [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate is CCCC[C@H]1C(=O)N(C)CC(=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,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate?

The InChIKey is NYWRAWGQEBTWCM-GSBBTQOCSA-N. The full InChI is InChI=1S/C93H116N16O20S/c1-9-10-30-75-92(127)105(5)50-80(115)99-73(51-129-54-110)86(121)97-56(4)89(124)107(7)76(43-58-24-16-12-17-25-58)87(122)103-72(42-61-33-37-64(112)38-34-61)91(126)109-49-65(113)46-77(109)88(123)102-70(45-62-47-95-67-29-21-20-28-66(62)67)85(120)101-69(40-60-31-35-63(111)36-32-60)84(119)100-68(39-55(2)3)83(118)104-74(82(117)96-48-79(94)114)52-130-53-81(116)98-71(41-57-22-14-11-15-23-57)90(125)108(8)78(93(128)106(75)6)44-59-26-18-13-19-27-59/h11-29,31-38,47,54-56,65,68-78,95,111-113H,9-10,30,39-46,48-53H2,1-8H3,(H2,94,114)(H,96,117)(H,97,121)(H,98,116)(H,99,115)(H,100,119)(H,101,120)(H,102,123)(H,103,122)(H,104,118)/t56-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-/m0/s1.

What are the key properties of [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate?

[(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate has a molecular weight of 1810.11 g/mol, XLogP of 0.89, 23 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9S,12S,18S,21S,24S,30R,33S,36S,39S,42R,44S)-30-[(2-amino-2-oxoethyl)carbamoyl]-6,21,24-tribenzyl-18-butyl-44-hydroxy-3,36-bis[(4-hydroxyphenyl)methyl]-39-(1H-indol-3-ylmethyl)-7,9,16,19,22-pentamethyl-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41-tridecaoxo-28-thia-1,4,7,10,13,16,19,22,25,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-12-yl]methyl formate is sourced from PubChem (CID 130416002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).