2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

C192H238F4N34O42S2 — CID 159345934

About 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (PubChem CID 159345934) has the molecular formula C192H238F4N34O42S2 and a molecular weight of 3834.34 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• PubChem CID: 159345934
• Molecular Formula: C192H238F4N34O42S2
• Molecular Weight: 3834.34 g/mol
• Exact Mass: 3831.69
• IUPAC Name: 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)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)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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)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)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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/2C96H119F2N17O21S/c2*1-7-8-25-75-95(135)115-50-63(119)45-78(115)91(131)107-71(46-82(122)123)88(128)110-83(53(2)3)96(136)112(5)76(41-54-18-11-9-12-19-54)89(129)108-73(39-57-28-33-61(117)34-29-57)93(133)114-49-62(118)44-77(114)90(130)106-70(43-59-47-101-67-23-16-15-22-64(59)67)87(127)105-69(38-56-26-31-60(116)32-27-56)86(126)104-68(24-17-36-99)85(125)109-74(84(124)102-48-80(100)120)51-137-52-81(121)103-72(40-58-30-35-65(97)66(98)37-58)92(132)113(6)79(94(134)111(75)4)42-55-20-13-10-14-21-55/h2*9-16,18-23,26-35,37,47,53,62-63,68-79,83,101,116-119H,7-8,17,24-25,36,38-46,48-52,99H2,1-6H3,(H2,100,120)(H,102,124)(H,103,121)(H,104,126)(H,105,127)(H,106,130)(H,107,131)(H,108,129)(H,109,125)(H,110,128)(H,122,123)/t62-,63-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,83-;62-,63-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,83-/m00/s1
• InChIKey: LGSLOJBGMYPFFB-HJFSQVJASA-N
• XLogP: 0.61
• TPSA: 1133.14 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 274
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3834.34
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (CID 159345934) is 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The canonical SMILES for 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)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)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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)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)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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The InChIKey is LGSLOJBGMYPFFB-HJFSQVJASA-N. The full InChI is InChI=1S/2C96H119F2N17O21S/c2*1-7-8-25-75-95(135)115-50-63(119)45-78(115)91(131)107-71(46-82(122)123)88(128)110-83(53(2)3)96(136)112(5)76(41-54-18-11-9-12-19-54)89(129)108-73(39-57-28-33-61(117)34-29-57)93(133)114-49-62(118)44-77(114)90(130)106-70(43-59-47-101-67-23-16-15-22-64(59)67)87(127)105-69(38-56-26-31-60(116)32-27-56)86(126)104-68(24-17-36-99)85(125)109-74(84(124)102-48-80(100)120)51-137-52-81(121)103-72(40-58-30-35-65(97)66(98)37-58)92(132)113(6)79(94(134)111(75)4)42-55-20-13-10-14-21-55/h2*9-16,18-23,26-35,37,47,53,62-63,68-79,83,101,116-119H,7-8,17,24-25,36,38-46,48-52,99H2,1-6H3,(H2,100,120)(H,102,124)(H,103,121)(H,104,126)(H,105,127)(H,106,130)(H,107,131)(H,108,129)(H,109,125)(H,110,128)(H,122,123)/t62-,63-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,83-;62-,63-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,83-/m00/s1.

What are the key properties of 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid has a molecular weight of 3834.34 g/mol, XLogP of 0.61, 48 rotatable bonds, 34 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid;2-[(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-27-[(3,4-difluorophenyl)methyl]-17,47-dihydroxy-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-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is sourced from PubChem (CID 159345934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).