4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C94H95N17O23S — CID 167150892

IUPAC4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)N[C@H]1CCCCn2c(c3ccccc3c2C2CC(=O)N(CCNC(=O)Cc3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)C2=O)SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C94H95N17O23S/c1-47(114)101-67-16-8-9-28-111-82(64-38-79(119)110(92(64)131)29-27-97-78(118)32-49-19-24-60(94(132)133)63(30-49)81-61-25-22-54(116)36-76(61)134-77-37-55(117)23-26-62(77)81)58-12-2-3-13-59(58)93(111)135-45-75(83(95)122)109-87(126)70(34-51-41-99-66-15-7-5-11-57(51)66)103-85(124)68(31-48-17-20-53(115)21-18-48)102-88(127)71(35-52-42-96-46-100-52)105-86(125)69(33-50-40-98-65-14-6-4-10-56(50)65)104-90(129)74(44-113)108-89(128)72(39-80(120)121)106-91(130)73(43-112)107-84(67)123/h2-7,10-15,17-26,30,36-37,40-42,46,64,67-75,98-99,112-113,115-116H,8-9,16,27-29,31-35,38-39,43-45H2,1H3,(H2,95,122)(H,96,100)(H,97,118)(H,101,114)(H,102,127)(H,103,124)(H,104,129)(H,105,125)(H,106,130)(H,107,123)(H,108,128)(H,109,126)(H,120,121)(H,132,133)/t64?,67-,68-,69-,70-,71-,72-,73-,74?,75-/m0/s1
InChIKeyOMADCYYKSDHQAY-ZCSMUQSSSA-N
MW1862.96 g/mol
LogP2.09
Rot. Bonds22

About 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 167150892) has the molecular formula C94H95N17O23S and a molecular weight of 1862.96 g/mol. Its IUPAC name is 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID167150892
Molecular FormulaC94H95N17O23S
Molecular Weight1862.96 g/mol
Exact Mass1861.65
IUPAC Name4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCC(=O)N[C@H]1CCCCn2c(c3ccccc3c2C2CC(=O)N(CCNC(=O)Cc3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)C2=O)SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C94H95N17O23S/c1-47(114)101-67-16-8-9-28-111-82(64-38-79(119)110(92(64)131)29-27-97-78(118)32-49-19-24-60(94(132)133)63(30-49)81-61-25-22-54(116)36-76(61)134-77-37-55(117)23-26-62(77)81)58-12-2-3-13-59(58)93(111)135-45-75(83(95)122)109-87(126)70(34-51-41-99-66-15-7-5-11-57(51)66)103-85(124)68(31-48-17-20-53(115)21-18-48)102-88(127)71(35-52-42-96-46-100-52)105-86(125)69(33-50-40-98-65-14-6-4-10-56(50)65)104-90(129)74(44-113)108-89(128)72(39-80(120)121)106-91(130)73(43-112)107-84(67)123/h2-7,10-15,17-26,30,36-37,40-42,46,64,67-75,98-99,112-113,115-116H,8-9,16,27-29,31-35,38-39,43-45H2,1H3,(H2,95,122)(H,96,100)(H,97,118)(H,101,114)(H,102,127)(H,103,124)(H,104,129)(H,105,125)(H,106,130)(H,107,123)(H,108,128)(H,109,126)(H,120,121)(H,132,133)/t64?,67-,68-,69-,70-,71-,72-,73-,74?,75-/m0/s1
InChIKeyOMADCYYKSDHQAY-ZCSMUQSSSA-N
XLogP2.09
TPSA622.39 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001862.96
LogP ≤ 52.09
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 167150892) is 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)N[C@H]1CCCCn2c(c3ccccc3c2C2CC(=O)N(CCNC(=O)Cc3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)C2=O)SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is OMADCYYKSDHQAY-ZCSMUQSSSA-N. The full InChI is InChI=1S/C94H95N17O23S/c1-47(114)101-67-16-8-9-28-111-82(64-38-79(119)110(92(64)131)29-27-97-78(118)32-49-19-24-60(94(132)133)63(30-49)81-61-25-22-54(116)36-76(61)134-77-37-55(117)23-26-62(77)81)58-12-2-3-13-59(58)93(111)135-45-75(83(95)122)109-87(126)70(34-51-41-99-66-15-7-5-11-57(51)66)103-85(124)68(31-48-17-20-53(115)21-18-48)102-88(127)71(35-52-42-96-46-100-52)105-86(125)69(33-50-40-98-65-14-6-4-10-56(50)65)104-90(129)74(44-113)108-89(128)72(39-80(120)121)106-91(130)73(43-112)107-84(67)123/h2-7,10-15,17-26,30,36-37,40-42,46,64,67-75,98-99,112-113,115-116H,8-9,16,27-29,31-35,38-39,43-45H2,1H3,(H2,95,122)(H,96,100)(H,97,118)(H,101,114)(H,102,127)(H,103,124)(H,104,129)(H,105,125)(H,106,130)(H,107,123)(H,108,128)(H,109,126)(H,120,121)(H,132,133)/t64?,67-,68-,69-,70-,71-,72-,73-,74?,75-/m0/s1.
What are the key properties of 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1862.96 g/mol, XLogP of 2.09, 22 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-[(6S,9S,12S,18S,21S,24S,27S,30R)-6-acetamido-30-carbamoyl-12-(carboxymethyl)-9,15-bis(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18,27-bis(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28-octaoxo-32-thia-1,8,11,14,17,20,23,26,29-nonazatricyclo[31.7.0.034,39]tetraconta-33,35,37,39-tetraen-40-yl]-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-oxoethyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 167150892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).