Retimycin A

C55H66N10O15S2 — CID 156581167

IUPAC—
SMILESCC1NC(=O)[C@H](NC(=O)c2nc3ccccc3cc2O)[C@@H](C)OC(=O)C2(CC2C)N(C)C(=O)C2C(S(C)=O)SCC(C(=O)N(C)C3(CC3C)C(=O)O[C@H](C)[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N2C)N(C)C1=O
InChIInChI=1S/C55H66N10O15S2/c1-25-22-54(25)52(76)79-29(5)39(61-46(71)41-37(67)21-32-17-13-15-19-34(32)59-41)44(69)57-28(4)48(73)63(8)42-50(75)65(10)55(23-26(55)2)53(77)80-30(6)38(60-45(70)40-36(66)20-31-16-12-14-18-33(31)58-40)43(68)56-27(3)47(72)62(7)35(49(74)64(54)9)24-81-51(42)82(11)78/h12-21,25-30,35,38-39,42,51,66-67H,22-24H2,1-11H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t25?,26?,27?,28?,29-,30-,35?,38-,39-,42?,51?,54?,55?,82?/m1/s1
InChIKeyKDRVEKPMWVHCOU-QVOODLETSA-N
MW1171.32 g/mol
LogP0.56
Rot. Bonds5

About Retimycin A

Retimycin A (PubChem CID 156581167) has the molecular formula C55H66N10O15S2 and a molecular weight of 1171.32 g/mol.

Molecular Properties

Compound NameRetimycin A
PubChem CID156581167
Molecular FormulaC55H66N10O15S2
Molecular Weight1171.32 g/mol
Exact Mass1170.42
IUPAC Name—
SMILESCC1NC(=O)[C@H](NC(=O)c2nc3ccccc3cc2O)[C@@H](C)OC(=O)C2(CC2C)N(C)C(=O)C2C(S(C)=O)SCC(C(=O)N(C)C3(CC3C)C(=O)O[C@H](C)[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N2C)N(C)C1=O
InChIInChI=1S/C55H66N10O15S2/c1-25-22-54(25)52(76)79-29(5)39(61-46(71)41-37(67)21-32-17-13-15-19-34(32)59-41)44(69)57-28(4)48(73)63(8)42-50(75)65(10)55(23-26(55)2)53(77)80-30(6)38(60-45(70)40-36(66)20-31-16-12-14-18-33(31)58-40)43(68)56-27(3)47(72)62(7)35(49(74)64(54)9)24-81-51(42)82(11)78/h12-21,25-30,35,38-39,42,51,66-67H,22-24H2,1-11H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t25?,26?,27?,28?,29-,30-,35?,38-,39-,42?,51?,54?,55?,82?/m1/s1
InChIKeyKDRVEKPMWVHCOU-QVOODLETSA-N
XLogP0.56
TPSA333.55 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.32
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze Retimycin A with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Retimycin A?
The IUPAC name of Retimycin A (CID 156581167) is not available.
What is the SMILES notation for Retimycin A?
The canonical SMILES for Retimycin A is CC1NC(=O)[C@H](NC(=O)c2nc3ccccc3cc2O)[C@@H](C)OC(=O)C2(CC2C)N(C)C(=O)C2C(S(C)=O)SCC(C(=O)N(C)C3(CC3C)C(=O)O[C@H](C)[C@@H](NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N2C)N(C)C1=O.
What is the InChIKey of Retimycin A?
The InChIKey is KDRVEKPMWVHCOU-QVOODLETSA-N. The full InChI is InChI=1S/C55H66N10O15S2/c1-25-22-54(25)52(76)79-29(5)39(61-46(71)41-37(67)21-32-17-13-15-19-34(32)59-41)44(69)57-28(4)48(73)63(8)42-50(75)65(10)55(23-26(55)2)53(77)80-30(6)38(60-45(70)40-36(66)20-31-16-12-14-18-33(31)58-40)43(68)56-27(3)47(72)62(7)35(49(74)64(54)9)24-81-51(42)82(11)78/h12-21,25-30,35,38-39,42,51,66-67H,22-24H2,1-11H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t25?,26?,27?,28?,29-,30-,35?,38-,39-,42?,51?,54?,55?,82?/m1/s1.
What are the key properties of Retimycin A?
Retimycin A has a molecular weight of 1171.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Retimycin A is sourced from PubChem (CID 156581167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).