[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate

C39H56ClN3O10S — CID 155762616

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate
SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C39H56ClN3O10S/c1-22(2)54-15-11-14-32(45)42(7)25(5)36(47)52-31-19-33(46)43(8)28-18-26(17-27(21-44)34(28)40)16-23(3)12-10-13-30(50-9)39(49)20-29(51-37(48)41-39)24(4)35-38(31,6)53-35/h10,12-13,17-18,22,24-25,29-31,35,44,49H,11,14-16,19-21H2,1-9H3,(H,41,48)/b13-10+,23-12+/t24-,25+,29+,30-,31+,35+,38+,39+/m1/s1
InChIKeyLNOXEIKYRSZBJM-LMXDTSILSA-N
MW794.41 g/mol
LogP4.92
Rot. Bonds10

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate (PubChem CID 155762616) has the molecular formula C39H56ClN3O10S and a molecular weight of 794.41 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate
PubChem CID155762616
Molecular FormulaC39H56ClN3O10S
Molecular Weight794.41 g/mol
Exact Mass793.34
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate
SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
InChIInChI=1S/C39H56ClN3O10S/c1-22(2)54-15-11-14-32(45)42(7)25(5)36(47)52-31-19-33(46)43(8)28-18-26(17-27(21-44)34(28)40)16-23(3)12-10-13-30(50-9)39(49)20-29(51-37(48)41-39)24(4)35-38(31,6)53-35/h10,12-13,17-18,22,24-25,29-31,35,44,49H,11,14-16,19-21H2,1-9H3,(H,41,48)/b13-10+,23-12+/t24-,25+,29+,30-,31+,35+,38+,39+/m1/s1
InChIKeyLNOXEIKYRSZBJM-LMXDTSILSA-N
XLogP4.92
TPSA167.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.41
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate with MolForge

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Related Compounds

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(3-methylbutanoyl)amino]propanoate;bis([(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate);methane;methanethione;molecular hydrogen
CID 158933062
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-(4-methyl-4-propan-2-ylsulfanylpentanoyl)amino]propanoate
CID 59381504
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 11564438
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[4-aminobutanoyl(methyl)amino]propanoate
CID 118700541
[(1S,2R,5S,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
CID 171329373
3-[[3-[[(2S)-1-[[(1S,2S,3R,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]propanoic acid
CID 177126652
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-propan-2-ylsulfanylpropanoyl)amino]propanoate
CID 121261654
[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-(2-aminoethyldisulfanyl)propanoyl-methylamino]propanoate
CID 155762882
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoate
CID 11578612
[(1S,2R,3R,5S,6R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl(propanoyl)amino]propanoate
CID 23305186
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(propanoyl)amino]propanoate
CID 6325604
[(1R,2S,3S,5R,6S,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate
CID 163006319

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate (CID 155762616) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(CO)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCSC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate?
The InChIKey is LNOXEIKYRSZBJM-LMXDTSILSA-N. The full InChI is InChI=1S/C39H56ClN3O10S/c1-22(2)54-15-11-14-32(45)42(7)25(5)36(47)52-31-19-33(46)43(8)28-18-26(17-27(21-44)34(28)40)16-23(3)12-10-13-30(50-9)39(49)20-29(51-37(48)41-39)24(4)35-38(31,6)53-35/h10,12-13,17-18,22,24-25,29-31,35,44,49H,11,14-16,19-21H2,1-9H3,(H,41,48)/b13-10+,23-12+/t24-,25+,29+,30-,31+,35+,38+,39+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate has a molecular weight of 794.41 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12-(hydroxymethyl)-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl(4-propan-2-ylsulfanylbutanoyl)amino]propanoate is sourced from PubChem (CID 155762616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).