(3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid

C51H72N12O17S3 — CID 71452948

About (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid

(3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid (PubChem CID 71452948) has the molecular formula C51H72N12O17S3 and a molecular weight of 1221.40 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid
• PubChem CID: 71452948
• Molecular Formula: C51H72N12O17S3
• Molecular Weight: 1221.40 g/mol
• Exact Mass: 1220.43
• IUPAC Name: (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid
• SMILES: CSCC[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C51H72N12O17S3/c1-24(64)40-49(77)62-41(25(2)65)50(78)63-17-4-5-37(63)48(76)59-35(21-39(54)69)46(74)58-33(19-26-6-10-28(66)11-7-26)45(73)60-36(51(79)80)23-83-82-22-30(52)42(70)55-32(16-18-81-3)44(72)56-31(14-15-38(53)68)43(71)57-34(47(75)61-40)20-27-8-12-29(67)13-9-27/h6-13,24-25,30-37,40-41,64-67H,4-5,14-23,52H2,1-3H3,(H2,53,68)(H2,54,69)(H,55,70)(H,56,72)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,75)(H,62,77)(H,79,80)/t24-,25-,30+,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
• InChIKey: DWTJUIPEMFFYTR-FBTLNAABSA-N
• XLogP: -4.79
• TPSA: 483.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.40
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid?

The IUPAC name of (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid (CID 71452948) is (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid.

What is the SMILES notation for (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid?

The canonical SMILES for (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid is CSCC[C@@H]1NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid?

The InChIKey is DWTJUIPEMFFYTR-FBTLNAABSA-N. The full InChI is InChI=1S/C51H72N12O17S3/c1-24(64)40-49(77)62-41(25(2)65)50(78)63-17-4-5-37(63)48(76)59-35(21-39(54)69)46(74)58-33(19-26-6-10-28(66)11-7-26)45(73)60-36(51(79)80)23-83-82-22-30(52)42(70)55-32(16-18-81-3)44(72)56-31(14-15-38(53)68)43(71)57-34(47(75)61-40)20-27-8-12-29(67)13-9-27/h6-13,24-25,30-37,40-41,64-67H,4-5,14-23,52H2,1-3H3,(H2,53,68)(H2,54,69)(H,55,70)(H,56,72)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,75)(H,62,77)(H,79,80)/t24-,25-,30+,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid?

(3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid has a molecular weight of 1221.40 g/mol, XLogP of -4.79, 15 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18R,23R,26S,29S,32S)-18-amino-29-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-3,6-bis[(1R)-1-hydroxyethyl]-9,26-bis[(4-hydroxyphenyl)methyl]-15-(2-methylsulfanylethyl)-2,5,8,11,14,17,25,28,31-nonaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-23-carboxylic acid is sourced from PubChem (CID 71452948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).