[(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C47H70ClN3O11S2 — CID 90206389

IUPAC[(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
SMILESCCC(CC)C(=O)CCCSSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C47H70ClN3O11S2/c1-13-32(14-2)34(52)18-16-22-63-64-45(6,7)21-20-39(53)50(9)30(5)43(55)61-38-26-40(54)51(10)33-24-31(25-35(58-11)41(33)48)23-28(3)17-15-19-37(59-12)47(57)27-36(60-44(56)49-47)29(4)42-46(38,8)62-42/h15,17,19,24-25,29-30,32,36-38,42,57H,13-14,16,18,20-23,26-27H2,1-12H3,(H,49,56)/b19-15+,28-17+/t29-,30+,36+,37-,38+,42+,46+,47+/m1/s1
InChIKeyIUZRCGKWLHSTQL-BKSQUPSKSA-N
MW952.67 g/mol
LogP8.24
Rot. Bonds17

About [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate

[(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 90206389) has the molecular formula C47H70ClN3O11S2 and a molecular weight of 952.67 g/mol. Its IUPAC name is [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

Compound Name[(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
PubChem CID90206389
Molecular FormulaC47H70ClN3O11S2
Molecular Weight952.67 g/mol
Exact Mass951.41
IUPAC Name[(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
SMILESCCC(CC)C(=O)CCCSSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C
InChIInChI=1S/C47H70ClN3O11S2/c1-13-32(14-2)34(52)18-16-22-63-64-45(6,7)21-20-39(53)50(9)30(5)43(55)61-38-26-40(54)51(10)33-24-31(25-35(58-11)41(33)48)23-28(3)17-15-19-37(59-12)47(57)27-36(60-44(56)49-47)29(4)42-46(38,8)62-42/h15,17,19,24-25,29-30,32,36-38,42,57H,13-14,16,18,20-23,26-27H2,1-12H3,(H,49,56)/b19-15+,28-17+/t29-,30+,36+,37-,38+,42+,46+,47+/m1/s1
InChIKeyIUZRCGKWLHSTQL-BKSQUPSKSA-N
XLogP8.24
TPSA173.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.67
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-12,20-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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate with MolForge

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Related Compounds

(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-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate
CID 90869720
[(1S,2S,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] (2S)-2-[methyl-[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]propanoate
CID 16667610
[(1R,2S,3R,5R,6R,16E,18E,20S,21R)-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] (2R)-2-[[4-[[4-[2-[2-(2-aminooxyethoxy)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]-4-methylpentanoyl]-methylamino]propanoate
CID 172946205
[(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-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
CID 135303566
[(16E,18E)-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-[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]propanoate
CID 58324618
[(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-[methyl(4,4,5,5-tetramethylhexanoyl)amino]propanoate
CID 155762880
4-[[5-[[(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]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
CID 131704480
[(16E,18E)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate
CID 89398020
[(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-[[4-(3-aminooxypropyldisulfanyl)-4-methylpentanoyl]-methylamino]propanoate
CID 118584165
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,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

Frequently Asked Questions

What is the IUPAC name of [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
The IUPAC name of [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 90206389) is [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate.
What is the SMILES notation for [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
The canonical SMILES for [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate is CCC(CC)C(=O)CCCSSC(C)(C)CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@@]12C.
What is the InChIKey of [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
The InChIKey is IUZRCGKWLHSTQL-BKSQUPSKSA-N. The full InChI is InChI=1S/C47H70ClN3O11S2/c1-13-32(14-2)34(52)18-16-22-63-64-45(6,7)21-20-39(53)50(9)30(5)43(55)61-38-26-40(54)51(10)33-24-31(25-35(58-11)41(33)48)23-28(3)17-15-19-37(59-12)47(57)27-36(60-44(56)49-47)29(4)42-46(38,8)62-42/h15,17,19,24-25,29-30,32,36-38,42,57H,13-14,16,18,20-23,26-27H2,1-12H3,(H,49,56)/b19-15+,28-17+/t29-,30+,36+,37-,38+,42+,46+,47+/m1/s1.
What are the key properties of [(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
[(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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 952.67 g/mol, XLogP of 8.24, 17 rotatable bonds, 2 hydrogen bond donors, and 13 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-12,20-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-[(5-ethyl-4-oxoheptyl)disulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 90206389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).