2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid

C91H119N19O22S — CID 158429898

About 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid

2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid (PubChem CID 158429898) has the molecular formula C91H119N19O22S and a molecular weight of 1863.13 g/mol. Its IUPAC name is 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid
• PubChem CID: 158429898
• Molecular Formula: C91H119N19O22S
• Molecular Weight: 1863.13 g/mol
• Exact Mass: 1861.85
• IUPAC Name: 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)[C@@H]2CCCC/C=C\CCCC[C@@H](C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CN=CC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C91H119N19O22S/c1-50-79(120)105-69(82(123)97-45-76(93)116)48-133-49-77(117)99-65(35-52-26-28-57(112)29-27-52)87(128)106(3)51(2)80(121)102-67(41-78(118)119)90(131)109-34-18-25-71(109)86(127)101-64(36-53-32-33-94-42-53)83(124)100-63(30-31-75(92)115)89(130)110-46-58(113)40-73(110)74(114)39-54(37-55-43-95-61-21-16-14-19-59(55)61)81(122)104-68(47-111)84(125)103-66(38-56-44-96-62-22-17-15-20-60(56)62)88(129)108(5)72-24-13-11-9-7-6-8-10-12-23-70(85(126)98-50)107(4)91(72)132/h6-7,14-17,19-22,26-29,33,42-44,50-51,54,58,63-73,95-96,111-113H,8-13,18,23-25,30-32,34-41,45-49H2,1-5H3,(H2,92,115)(H2,93,116)(H,97,123)(H,98,126)(H,99,117)(H,100,124)(H,101,127)(H,102,121)(H,103,125)(H,104,122)(H,105,120)(H,118,119)/b7-6-/t50-,51-,54+,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: HBNIDPRAHXJXIY-IVQUSLOESA-N
• XLogP: -1.17
• TPSA: 608.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.13
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid?

The IUPAC name of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid (CID 158429898) is 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid.

What is the SMILES notation for 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid?

The canonical SMILES for 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid is C[C@@H]1NC(=O)[C@@H]2CCCC/C=C\CCCC[C@@H](C(=O)N2C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CN=CC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid?

The InChIKey is HBNIDPRAHXJXIY-IVQUSLOESA-N. The full InChI is InChI=1S/C91H119N19O22S/c1-50-79(120)105-69(82(123)97-45-76(93)116)48-133-49-77(117)99-65(35-52-26-28-57(112)29-27-52)87(128)106(3)51(2)80(121)102-67(41-78(118)119)90(131)109-34-18-25-71(109)86(127)101-64(36-53-32-33-94-42-53)83(124)100-63(30-31-75(92)115)89(130)110-46-58(113)40-73(110)74(114)39-54(37-55-43-95-61-21-16-14-19-59(55)61)81(122)104-68(47-111)84(125)103-66(38-56-44-96-62-22-17-15-20-60(56)62)88(129)108(5)72-24-13-11-9-7-6-8-10-12-23-70(85(126)98-50)107(4)91(72)132/h6-7,14-17,19-22,26-29,33,42-44,50-51,54,58,63-73,95-96,111-113H,8-13,18,23-25,30-32,34-41,45-49H2,1-5H3,(H2,92,115)(H2,93,116)(H,97,123)(H,98,126)(H,99,117)(H,100,124)(H,101,127)(H,102,121)(H,103,125)(H,104,122)(H,105,120)(H,118,119)/b7-6-/t50-,51-,54+,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid?

2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid has a molecular weight of 1863.13 g/mol, XLogP of -1.17, 17 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,7S,10R,13S,15R,19S,22S,25S,31S,34S,37S,43R,46S,49S,54Z)-43-[(2-amino-2-oxoethyl)carbamoyl]-19-(3-amino-3-oxopropyl)-15-hydroxy-7-(hydroxymethyl)-37-[(4-hydroxyphenyl)methyl]-4,10-bis(1H-indol-3-ylmethyl)-2,34,35,46,61-pentamethyl-3,6,9,12,18,21,24,30,33,36,39,45,48,60-tetradecaoxo-22-(3H-pyrrol-4-ylmethyl)-41-thia-2,5,8,17,20,23,29,32,35,38,44,47,61-tridecazatetracyclo[47.10.2.013,17.025,29]henhexacont-54-en-31-yl]acetic acid is sourced from PubChem (CID 158429898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).