(3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid

C57H83N13O18S3 — CID 71460150

About (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid

(3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid (PubChem CID 71460150) has the molecular formula C57H83N13O18S3 and a molecular weight of 1334.56 g/mol. Its IUPAC name is (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid
• PubChem CID: 71460150
• Molecular Formula: C57H83N13O18S3
• Molecular Weight: 1334.56 g/mol
• Exact Mass: 1333.51
• IUPAC Name: (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid
• SMILES: CSCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C57H83N13O18S3/c1-27(2)21-37-50(80)64-38(22-30-8-12-32(73)13-9-30)52(82)66-40(24-44(60)76)56(86)70-19-6-7-42(70)53(83)68-46(29(4)72)55(85)69-45(28(3)71)54(84)65-39(23-31-10-14-33(74)15-11-31)51(81)61-35(16-17-43(59)75)48(78)62-36(18-20-89-5)49(79)67-41(57(87)88)26-91-90-25-34(58)47(77)63-37/h8-15,27-29,34-42,45-46,71-74H,6-7,16-26,58H2,1-5H3,(H2,59,75)(H2,60,76)(H,61,81)(H,62,78)(H,63,77)(H,64,80)(H,65,84)(H,66,82)(H,67,79)(H,68,83)(H,69,85)(H,87,88)/t28-,29-,34+,35+,36+,37+,38+,39+,40+,41+,42+,45+,46+/m1/s1
• InChIKey: YAUPPSZPRSCROM-AGSCINQLSA-N
• XLogP: -4.25
• TPSA: 512.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.56
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid?

The IUPAC name of (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid (CID 71460150) is (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid.

What is the SMILES notation for (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid?

The canonical SMILES for (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid is CSCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid?

The InChIKey is YAUPPSZPRSCROM-AGSCINQLSA-N. The full InChI is InChI=1S/C57H83N13O18S3/c1-27(2)21-37-50(80)64-38(22-30-8-12-32(73)13-9-30)52(82)66-40(24-44(60)76)56(86)70-19-6-7-42(70)53(83)68-46(29(4)72)55(85)69-45(28(3)71)54(84)65-39(23-31-10-14-33(74)15-11-31)51(81)61-35(16-17-43(59)75)48(78)62-36(18-20-89-5)49(79)67-41(57(87)88)26-91-90-25-34(58)47(77)63-37/h8-15,27-29,34-42,45-46,71-74H,6-7,16-26,58H2,1-5H3,(H2,59,75)(H2,60,76)(H,61,81)(H,62,78)(H,63,77)(H,64,80)(H,65,84)(H,66,82)(H,67,79)(H,68,83)(H,69,85)(H,87,88)/t28-,29-,34+,35+,36+,37+,38+,39+,40+,41+,42+,45+,46+/m1/s1.

What are the key properties of (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid?

(3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid has a molecular weight of 1334.56 g/mol, XLogP of -4.25, 17 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,17R,20S,23S,26S,29S,32S,35S)-12-amino-3-(2-amino-2-oxoethyl)-23-(3-amino-3-oxopropyl)-29,32-bis[(1R)-1-hydroxyethyl]-6,26-bis[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2,5,8,11,19,22,25,28,31,34-decaoxo-14,15-dithia-1,4,7,10,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-17-carboxylic acid is sourced from PubChem (CID 71460150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).