(1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone

C33H58N8O10S2 — CID 162393510

About (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone

(1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone (PubChem CID 162393510) has the molecular formula C33H58N8O10S2 and a molecular weight of 791.01 g/mol. Its IUPAC name is (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone.

Molecular Properties

• Compound Name: (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone
• PubChem CID: 162393510
• Molecular Formula: C33H58N8O10S2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.37
• IUPAC Name: (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone
• SMILES: CS[C@@H]1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)[C@H](O)OC[C@@H](N)C(=O)N[C@@H](C)C(=O)N2C
• InChI: InChI=1S/C33H58N8O10S2/c1-15(2)22-31(48)50-12-20(35)26(43)37-18(6)28(45)41(10)24-30(47)40(9)23(16(3)4)32(49)51-13-19(34)25(42)36-17(5)27(44)38(7)21(29(46)39(22)8)14-53-33(24)52-11/h15-24,32-33,49H,12-14,34-35H2,1-11H3,(H,36,42)(H,37,43)/t17-,18-,19+,20+,21-,22-,23-,24+,32+,33+/m0/s1
• InChIKey: ZSFOLJXGYCVUPE-IDZXPEIKSA-N
• XLogP: -2.40
• TPSA: 247.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone?

The IUPAC name of (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone (CID 162393510) is (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone.

What is the SMILES notation for (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone?

The canonical SMILES for (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone is CS[C@@H]1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)[C@H](O)OC[C@@H](N)C(=O)N[C@@H](C)C(=O)N2C.

What is the InChIKey of (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone?

The InChIKey is ZSFOLJXGYCVUPE-IDZXPEIKSA-N. The full InChI is InChI=1S/C33H58N8O10S2/c1-15(2)22-31(48)50-12-20(35)26(43)37-18(6)28(45)41(10)24-30(47)40(9)23(16(3)4)32(49)51-13-19(34)25(42)36-17(5)27(44)38(7)21(29(46)39(22)8)14-53-33(24)52-11/h15-24,32-33,49H,12-14,34-35H2,1-11H3,(H,36,42)(H,37,43)/t17-,18-,19+,20+,21-,22-,23-,24+,32+,33+/m0/s1.

What are the key properties of (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone?

(1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone has a molecular weight of 791.01 g/mol, XLogP of -2.40, 3 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7R,11S,14R,17S,20R,23R,24S,27R)-7,20-diamino-23-hydroxy-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosane-3,6,10,13,16,19,26-heptone is sourced from PubChem (CID 162393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).