(3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid

C36H54N10O12S — CID 177391541

About (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid

(3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid (PubChem CID 177391541) has the molecular formula C36H54N10O12S and a molecular weight of 850.95 g/mol. Its IUPAC name is (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid.

Molecular Properties

• Compound Name: (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid
• PubChem CID: 177391541
• Molecular Formula: C36H54N10O12S
• Molecular Weight: 850.95 g/mol
• Exact Mass: 850.36
• IUPAC Name: (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid
• SMILES: CSCCC1NC(=O)[C@@H](N)C(C)OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C36H54N10O12S/c1-18-28(37)33(54)42-22(11-14-59-2)30(51)41-21(5-3-12-40-36(38)39)29(50)43-23(15-19-7-9-20(48)10-8-19)34(55)46-13-4-6-26(46)32(53)45-25(17-47)31(52)44-24(35(56)57)16-27(49)58-18/h7-10,18,21-26,28,47-48H,3-6,11-17,37H2,1-2H3,(H,41,51)(H,42,54)(H,43,50)(H,44,52)(H,45,53)(H,56,57)(H4,38,39,40)/t18?,21?,22?,23-,24-,25-,26-,28-/m0/s1
• InChIKey: WQUSFVKEDXIWQK-YNOFRIINSA-N
• XLogP: -4.10
• TPSA: 360.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.95
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid?

The IUPAC name of (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid (CID 177391541) is (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid.

What is the SMILES notation for (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid?

The canonical SMILES for (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid is CSCCC1NC(=O)[C@@H](N)C(C)OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CCCN=C(N)N)NC1=O.

What is the InChIKey of (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid?

The InChIKey is WQUSFVKEDXIWQK-YNOFRIINSA-N. The full InChI is InChI=1S/C36H54N10O12S/c1-18-28(37)33(54)42-22(11-14-59-2)30(51)41-21(5-3-12-40-36(38)39)29(50)43-23(15-19-7-9-20(48)10-8-19)34(55)46-13-4-6-26(46)32(53)45-25(17-47)31(52)44-24(35(56)57)16-27(49)58-18/h7-10,18,21-26,28,47-48H,3-6,11-17,37H2,1-2H3,(H,41,51)(H,42,54)(H,43,50)(H,44,52)(H,45,53)(H,56,57)(H4,38,39,40)/t18?,21?,22?,23-,24-,25-,26-,28-/m0/s1.

What are the key properties of (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid?

(3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid has a molecular weight of 850.95 g/mol, XLogP of -4.10, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid is sourced from PubChem (CID 177391541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).