2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid

C88H117N19O25 — CID 53325156

About 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid

2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid (PubChem CID 53325156) has the molecular formula C88H117N19O25 and a molecular weight of 1841.01 g/mol. Its IUPAC name is 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid
• PubChem CID: 53325156
• Molecular Formula: C88H117N19O25
• Molecular Weight: 1841.01 g/mol
• Exact Mass: 1839.85
• IUPAC Name: 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(=O)NCCCN(CC(N)=O)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C88H117N19O25/c1-9-46(8)75-85(128)102-62(38-71(115)116)82(125)100-60(36-67(90)111)80(123)97-58(32-44(4)5)78(121)101-63(39-72(117)118)83(126)104-74(45(6)7)87(130)106(41-69(92)113)29-16-28-93-88(131)107(86(129)52-19-11-10-18-51(52)73-53-24-22-48(109)34-65(53)132-66-35-49(110)23-25-54(66)73)30-26-70(114)95-59(33-47-40-94-55-20-13-12-17-50(47)55)79(122)99-61(37-68(91)112)81(124)103-64(42-108)84(127)98-57(31-43(2)3)77(120)96-56(76(119)105-75)21-14-15-27-89/h10-13,17-20,22-25,34-35,40,43-46,56-64,74-75,94,108-109H,9,14-16,21,26-33,36-39,41-42,89H2,1-8H3,(H2,90,111)(H2,91,112)(H2,92,113)(H,93,131)(H,95,114)(H,96,120)(H,97,123)(H,98,127)(H,99,122)(H,100,125)(H,101,121)(H,102,128)(H,103,124)(H,104,126)(H,105,119)(H,115,116)(H,117,118)/t46-,56-,57-,58-,59-,60-,61-,62-,63-,64-,74-,75-/m0/s1
• InChIKey: MRSZGAGHIACGSO-VXGJNBTQSA-N
• XLogP: -1.80
• TPSA: 706.17 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.01
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid?

The IUPAC name of 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid (CID 53325156) is 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid.

What is the SMILES notation for 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid?

The canonical SMILES for 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(=O)NCCCN(CC(N)=O)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid?

The InChIKey is MRSZGAGHIACGSO-VXGJNBTQSA-N. The full InChI is InChI=1S/C88H117N19O25/c1-9-46(8)75-85(128)102-62(38-71(115)116)82(125)100-60(36-67(90)111)80(123)97-58(32-44(4)5)78(121)101-63(39-72(117)118)83(126)104-74(45(6)7)87(130)106(41-69(92)113)29-16-28-93-88(131)107(86(129)52-19-11-10-18-51(52)73-53-24-22-48(109)34-65(53)132-66-35-49(110)23-25-54(66)73)30-26-70(114)95-59(33-47-40-94-55-20-13-12-17-50(47)55)79(122)99-61(37-68(91)112)81(124)103-64(42-108)84(127)98-57(31-43(2)3)77(120)96-56(76(119)105-75)21-14-15-27-89/h10-13,17-20,22-25,34-35,40,43-46,56-64,74-75,94,108-109H,9,14-16,21,26-33,36-39,41-42,89H2,1-8H3,(H2,90,111)(H2,91,112)(H2,92,113)(H,93,131)(H,95,114)(H,96,120)(H,97,123)(H,98,127)(H,99,122)(H,100,125)(H,101,121)(H,102,128)(H,103,124)(H,104,126)(H,105,119)(H,115,116)(H,117,118)/t46-,56-,57-,58-,59-,60-,61-,62-,63-,64-,74-,75-/m0/s1.

What are the key properties of 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid?

2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid has a molecular weight of 1841.01 g/mol, XLogP of -1.80, 26 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27-(4-aminobutyl)-7,18,36-tris(2-amino-2-oxoethyl)-24-[(2S)-butan-2-yl]-21-(carboxymethyl)-33-(hydroxymethyl)-1-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]-39-(1H-indol-3-ylmethyl)-15,30-bis(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-9-propan-2-yl-1,3,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclotritetracont-12-yl]acetic acid is sourced from PubChem (CID 53325156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).