(3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide

C96H121N17O20S2 — CID 130415770

About (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide

(3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide (PubChem CID 130415770) has the molecular formula C96H121N17O20S2 and a molecular weight of 1897.26 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide
• PubChem CID: 130415770
• Molecular Formula: C96H121N17O20S2
• Molecular Weight: 1897.26 g/mol
• Exact Mass: 1895.84
• IUPAC Name: (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide
• SMILES: CSCC[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(N)=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](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/C96H121N17O20S2/c1-54(2)38-68-85(122)107-74(84(121)100-49-81(98)119)52-135-53-82(120)101-72(40-56-20-12-9-13-21-56)92(129)111(7)79(43-58-24-16-11-17-25-58)94(131)109(5)75(36-37-134-8)95(132)113-51-65(117)46-78(113)91(128)105-71(47-80(97)118)88(125)108-83(55(3)4)96(133)110(6)76(42-57-22-14-10-15-23-57)89(126)106-73(41-60-30-34-63(115)35-31-60)93(130)112-50-64(116)45-77(112)90(127)104-70(44-61-48-99-67-27-19-18-26-66(61)67)87(124)103-69(86(123)102-68)39-59-28-32-62(114)33-29-59/h9-35,48,54-55,64-65,68-79,83,99,114-117H,36-47,49-53H2,1-8H3,(H2,97,118)(H2,98,119)(H,100,121)(H,101,120)(H,102,123)(H,103,124)(H,104,127)(H,105,128)(H,106,126)(H,107,122)(H,108,125)/t64-,65-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,83+/m1/s1
• InChIKey: SWDMUHLEJGNBBA-ZDKOWYEPSA-N
• XLogP: 0.30
• TPSA: 546.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.26
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide (CID 130415770) is (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide is CSCC[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(N)=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](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,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide?

The InChIKey is SWDMUHLEJGNBBA-ZDKOWYEPSA-N. The full InChI is InChI=1S/C96H121N17O20S2/c1-54(2)38-68-85(122)107-74(84(121)100-49-81(98)119)52-135-53-82(120)101-72(40-56-20-12-9-13-21-56)92(129)111(7)79(43-58-24-16-11-17-25-58)94(131)109(5)75(36-37-134-8)95(132)113-51-65(117)46-78(113)91(128)105-71(47-80(97)118)88(125)108-83(55(3)4)96(133)110(6)76(42-57-22-14-10-15-23-57)89(126)106-73(41-60-30-34-63(115)35-31-60)93(130)112-50-64(116)45-77(112)90(127)104-70(44-61-48-99-67-27-19-18-26-66(61)67)87(124)103-69(86(123)102-68)39-59-28-32-62(114)33-29-59/h9-35,48,54-55,64-65,68-79,83,99,114-117H,36-47,49-53H2,1-8H3,(H2,97,118)(H2,98,119)(H,100,121)(H,101,120)(H,102,123)(H,103,124)(H,104,127)(H,105,128)(H,106,126)(H,107,122)(H,108,125)/t64-,65-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,83+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide?

(3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide has a molecular weight of 1897.26 g/mol, XLogP of 0.30, 23 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-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]octatetracontane-33-carboxamide is sourced from PubChem (CID 130415770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).