CID 157112402

C55H65N9O14S2 — CID 157112402

IUPAC—
SMILESCCSC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(CC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C
InChIInChI=1S/C55H65N9O14S2/c1-10-79-51-43-50(74)64(9)55(23-28(55)3)53(76)78-25-36(60-46(70)42-40(67)20-32-16-12-14-18-35(32)59-42)45(69)57-29(4)47(71)61(6)37(26-80-51)49(73)63(8)54(22-27(54)2)52(75)77-24-33(44(68)56-30(5)48(72)62(43)7)21-39(66)41-38(65)19-31-15-11-13-17-34(31)58-41/h11-20,27-30,33,36-37,43,51,65,67H,10,21-26H2,1-9H3,(H,56,68)(H,57,69)(H,60,70)
InChIKeyAGZUZTGZWUNJNE-UHFFFAOYSA-N
MW1140.31 g/mol
LogP2.25
Rot. Bonds7

About CID 157112402

CID 157112402 (PubChem CID 157112402) has the molecular formula C55H65N9O14S2 and a molecular weight of 1140.31 g/mol.

Molecular Properties

Compound NameCID 157112402
PubChem CID157112402
Molecular FormulaC55H65N9O14S2
Molecular Weight1140.31 g/mol
Exact Mass1139.41
IUPAC Name—
SMILESCCSC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(CC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C
InChIInChI=1S/C55H65N9O14S2/c1-10-79-51-43-50(74)64(9)55(23-28(55)3)53(76)78-25-36(60-46(70)42-40(67)20-32-16-12-14-18-35(32)59-42)45(69)57-29(4)47(71)61(6)37(26-80-51)49(73)63(8)54(22-27(54)2)52(75)77-24-33(44(68)56-30(5)48(72)62(43)7)21-39(66)41-38(65)19-31-15-11-13-17-34(31)58-41/h11-20,27-30,33,36-37,43,51,65,67H,10,21-26H2,1-9H3,(H,56,68)(H,57,69)(H,60,70)
InChIKeyAGZUZTGZWUNJNE-UHFFFAOYSA-N
XLogP2.25
TPSA304.45 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.31
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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Related Compounds

3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
CID 485905
BE 22179
CID 9941484
3-hydroxy-N-[(1S,7S,11S,14R,20S,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,27,28-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
CID 44581905
Thiocoraline
CID 485475
Thiocoraline A
CID 9855014
3-hydroxy-N-[(1S,7R,11R,14S,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CID 70698112
3-hydroxy-N-[(1R,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CID 25207969
Oxathiocoraline
CID 44581907
Streptomyces antibiotic
CID 149070
Thiochondrilline C
CID 53474885
3-hydroxy-N-[(1R,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CID 16658481
3-hydroxy-N-[(1S,7R,11R,14R,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-27,28-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.3]nonacosan-7-yl]quinoline-2-carboxamide
CID 44581906

Frequently Asked Questions

What is the IUPAC name of CID 157112402?
The IUPAC name of CID 157112402 (CID 157112402) is not available.
What is the SMILES notation for CID 157112402?
The canonical SMILES for CID 157112402 is CCSC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(CC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C.
What is the InChIKey of CID 157112402?
The InChIKey is AGZUZTGZWUNJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N9O14S2/c1-10-79-51-43-50(74)64(9)55(23-28(55)3)53(76)78-25-36(60-46(70)42-40(67)20-32-16-12-14-18-35(32)59-42)45(69)57-29(4)47(71)61(6)37(26-80-51)49(73)63(8)54(22-27(54)2)52(75)77-24-33(44(68)56-30(5)48(72)62(43)7)21-39(66)41-38(65)19-31-15-11-13-17-34(31)58-41/h11-20,27-30,33,36-37,43,51,65,67H,10,21-26H2,1-9H3,(H,56,68)(H,57,69)(H,60,70).
What are the key properties of CID 157112402?
CID 157112402 has a molecular weight of 1140.31 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157112402 is sourced from PubChem (CID 157112402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).