3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid

C55H76N10O17S — CID 131979519

About 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid

3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid (PubChem CID 131979519) has the molecular formula C55H76N10O17S and a molecular weight of 1181.33 g/mol. Its IUPAC name is 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid
• PubChem CID: 131979519
• Molecular Formula: C55H76N10O17S
• Molecular Weight: 1181.33 g/mol
• Exact Mass: 1180.51
• IUPAC Name: 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid
• SMILES: CC(=O)[C@H](Cc1ccc(O)cc1)NC1CCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC3CCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSCC(O)(O)C(=O)N3
• InChI: InChI=1S/C55H76N10O17S/c1-27-48(74)36-16-18-45-61-37(17-19-46(72)73)50(76)63-39(22-31-8-12-33(69)13-9-31)49(75)34(14-15-35(43(70)24-57-52(78)47(62-36)29(3)67)59-38(28(2)66)21-30-6-10-32(68)11-7-30)41(25-83-26-55(81,82)54(80)64-45)60-40(23-44(56)71)53(79)65-20-4-5-42(65)51(77)58-27/h6-13,27,29,34-42,45,47,59-62,67-69,81-82H,4-5,14-26H2,1-3H3,(H2,56,71)(H,57,78)(H,58,77)(H,63,76)(H,64,80)(H,72,73)/t27-,29+,34?,35?,36?,37-,38-,39-,40-,41?,42-,45?,47-/m0/s1
• InChIKey: OLJSRZYNIHOIEH-KVLSJBKJSA-N
• XLogP: -3.59
• TPSA: 434.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.33
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid (CID 131979519) is 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid is CC(=O)[C@H](Cc1ccc(O)cc1)NC1CCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC3CCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSCC(O)(O)C(=O)N3.

What is the InChIKey of 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid?

The InChIKey is OLJSRZYNIHOIEH-KVLSJBKJSA-N. The full InChI is InChI=1S/C55H76N10O17S/c1-27-48(74)36-16-18-45-61-37(17-19-46(72)73)50(76)63-39(22-31-8-12-33(69)13-9-31)49(75)34(14-15-35(43(70)24-57-52(78)47(62-36)29(3)67)59-38(28(2)66)21-30-6-10-32(68)11-7-30)41(25-83-26-55(81,82)54(80)64-45)60-40(23-44(56)71)53(79)65-20-4-5-42(65)51(77)58-27/h6-13,27,29,34-42,45,47,59-62,67-69,81-82H,4-5,14-26H2,1-3H3,(H2,56,71)(H,57,78)(H,58,77)(H,63,76)(H,64,80)(H,72,73)/t27-,29+,34?,35?,36?,37-,38-,39-,40-,41?,42-,45?,47-/m0/s1.

What are the key properties of 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid?

3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid has a molecular weight of 1181.33 g/mol, XLogP of -3.59, 13 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,12S,23S,26S,36S)-12-(2-amino-2-oxoethyl)-18,18-dihydroxy-36-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-31-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-3-methyl-2,5,11,19,24,27,32,35-octaoxo-16-thia-4,10,13,20,22,25,34,37-octazatetracyclo[19.16.2.06,10.014,28]nonatriacontan-23-yl]propanoic acid is sourced from PubChem (CID 131979519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).