deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide

C48H60N10O14S4 — CID 159158172

IUPACdeuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide
SMILESCOc1ccc2nc(C(=O)N[C@@H]3CSC(=O)[C@H](C)N(C)C(=O)[C@@H]4CSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)SC[C@@H](NC(=O)c5nc6ccc(OC)cc6cc5O)C(=O)NCC(=O)N4C)N(C)C(=O)CNC3=O)c(O)cc2c1.[H][2H].[H][2H]
InChIInChI=1S/C48H56N10O14S4.2H2/c1-23-47(69)73-19-31(53-43(65)39-35(59)15-25-13-27(71-7)9-11-29(25)51-39)41(63)49-18-38(62)58(6)34-22-76-75-21-33(45(67)55(23)3)57(5)37(61)17-50-42(64)32(20-74-48(70)24(2)56(4)46(34)68)54-44(66)40-36(60)16-26-14-28(72-8)10-12-30(26)52-40;;/h9-16,23-24,31-34,59-60H,17-22H2,1-8H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66);2*1H/t23-,24-,31+,32+,33-,34-;;/m0../s1/i;2*1+1
InChIKeyKKDPNUQWJZJZOU-WBOXGSEKSA-N
MW1131.34 g/mol
LogP1.11
Rot. Bonds6

About deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide

deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide (PubChem CID 159158172) has the molecular formula C48H60N10O14S4 and a molecular weight of 1131.34 g/mol. Its IUPAC name is deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound Namedeuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide
PubChem CID159158172
Molecular FormulaC48H60N10O14S4
Molecular Weight1131.34 g/mol
Exact Mass1130.33
IUPAC Namedeuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide
SMILESCOc1ccc2nc(C(=O)N[C@@H]3CSC(=O)[C@H](C)N(C)C(=O)[C@@H]4CSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)SC[C@@H](NC(=O)c5nc6ccc(OC)cc6cc5O)C(=O)NCC(=O)N4C)N(C)C(=O)CNC3=O)c(O)cc2c1.[H][2H].[H][2H]
InChIInChI=1S/C48H56N10O14S4.2H2/c1-23-47(69)73-19-31(53-43(65)39-35(59)15-25-13-27(71-7)9-11-29(25)51-39)41(63)49-18-38(62)58(6)34-22-76-75-21-33(45(67)55(23)3)57(5)37(61)17-50-42(64)32(20-74-48(70)24(2)56(4)46(34)68)54-44(66)40-36(60)16-26-14-28(72-8)10-12-30(26)52-40;;/h9-16,23-24,31-34,59-60H,17-22H2,1-8H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66);2*1H/t23-,24-,31+,32+,33-,34-;;/m0../s1/i;2*1+1
InChIKeyKKDPNUQWJZJZOU-WBOXGSEKSA-N
XLogP1.11
TPSA316.48 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.34
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide?
The IUPAC name of deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide (CID 159158172) is deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide.
What is the SMILES notation for deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide?
The canonical SMILES for deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide is COc1ccc2nc(C(=O)N[C@@H]3CSC(=O)[C@H](C)N(C)C(=O)[C@@H]4CSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)SC[C@@H](NC(=O)c5nc6ccc(OC)cc6cc5O)C(=O)NCC(=O)N4C)N(C)C(=O)CNC3=O)c(O)cc2c1.[H][2H].[H][2H].
What is the InChIKey of deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide?
The InChIKey is KKDPNUQWJZJZOU-WBOXGSEKSA-N. The full InChI is InChI=1S/C48H56N10O14S4.2H2/c1-23-47(69)73-19-31(53-43(65)39-35(59)15-25-13-27(71-7)9-11-29(25)51-39)41(63)49-18-38(62)58(6)34-22-76-75-21-33(45(67)55(23)3)57(5)37(61)17-50-42(64)32(20-74-48(70)24(2)56(4)46(34)68)54-44(66)40-36(60)16-26-14-28(72-8)10-12-30(26)52-40;;/h9-16,23-24,31-34,59-60H,17-22H2,1-8H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66);2*1H/t23-,24-,31+,32+,33-,34-;;/m0../s1/i;2*1+1.
What are the key properties of deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide?
deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide has a molecular weight of 1131.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-2,11,12,15,24,25-hexamethyl-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]-6-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 159158172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).