[11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate

C51H80ClN4O11PS2 — CID 123547431

IUPAC[11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate
SMILESCCC(C)(CC)PCCNC(=O)CCCSSC(C)(C)CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(CO)CC(OC(=O)N2)C(C)C2OC12C
InChIInChI=1S/C51H80ClN4O11PS2/c1-14-49(8,15-2)68-24-23-53-41(58)20-17-25-69-70-48(6,7)22-21-42(59)55(10)34(5)46(61)66-40-29-43(60)56(11)36-27-35(28-37(63-12)44(36)52)26-32(3)18-16-19-39(64-13)51(31-57)30-38(65-47(62)54-51)33(4)45-50(40,9)67-45/h16,18-19,27-28,33-34,38-40,45,57,68H,14-15,17,20-26,29-31H2,1-13H3,(H,53,58)(H,54,62)
InChIKeyGSEUUMABHJQVTP-UHFFFAOYSA-N
MW1055.78 g/mol
LogP8.65
Rot. Bonds21

About [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate

[11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate (PubChem CID 123547431) has the molecular formula C51H80ClN4O11PS2 and a molecular weight of 1055.78 g/mol. Its IUPAC name is [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate.

Molecular Properties

Compound Name[11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate
PubChem CID123547431
Molecular FormulaC51H80ClN4O11PS2
Molecular Weight1055.78 g/mol
Exact Mass1054.47
IUPAC Name[11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate
SMILESCCC(C)(CC)PCCNC(=O)CCCSSC(C)(C)CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(CO)CC(OC(=O)N2)C(C)C2OC12C
InChIInChI=1S/C51H80ClN4O11PS2/c1-14-49(8,15-2)68-24-23-53-41(58)20-17-25-69-70-48(6,7)22-21-42(59)55(10)34(5)46(61)66-40-29-43(60)56(11)36-27-35(28-37(63-12)44(36)52)26-32(3)18-16-19-39(64-13)51(31-57)30-38(65-47(62)54-51)33(4)45-50(40,9)67-45/h16,18-19,27-28,33-34,38-40,45,57,68H,14-15,17,20-26,29-31H2,1-13H3,(H,53,58)(H,54,62)
InChIKeyGSEUUMABHJQVTP-UHFFFAOYSA-N
XLogP8.65
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.78
LogP ≤ 58.65
H-Bond Donors ≤ 53
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate with MolForge

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Related Compounds

[(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-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
CID 135303566
[(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
[(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-[[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
CID 135127144
(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
[(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-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
CID 118588117
[(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-(3,3-dimethylbutylamino)-2-oxoethyl]sulfanyl-4-methylpentanoyl]-methylamino]propanoate
CID 155476471
[(1S,2R,3S,5R,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-methyl-4-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylpentanoyl]amino]propanoate
CID 155476631
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[[4-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate
CID 160917387
[(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-methyl-4-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]sulfanylpentanoyl]amino]propanoate
CID 155762873

Frequently Asked Questions

What is the IUPAC name of [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?
The IUPAC name of [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate (CID 123547431) is [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate.
What is the SMILES notation for [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?
The canonical SMILES for [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate is CCC(C)(CC)PCCNC(=O)CCCSSC(C)(C)CCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C2(CO)CC(OC(=O)N2)C(C)C2OC12C.
What is the InChIKey of [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?
The InChIKey is GSEUUMABHJQVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80ClN4O11PS2/c1-14-49(8,15-2)68-24-23-53-41(58)20-17-25-69-70-48(6,7)22-21-42(59)55(10)34(5)46(61)66-40-29-43(60)56(11)36-27-35(28-37(63-12)44(36)52)26-32(3)18-16-19-39(64-13)51(31-57)30-38(65-47(62)54-51)33(4)45-50(40,9)67-45/h16,18-19,27-28,33-34,38-40,45,57,68H,14-15,17,20-26,29-31H2,1-13H3,(H,53,58)(H,54,62).
What are the key properties of [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate?
[11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate has a molecular weight of 1055.78 g/mol, XLogP of 8.65, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [11-chloro-21-(hydroxymethyl)-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-[4-methyl-4-[[4-[2-(3-methylpentan-3-ylphosphanyl)ethylamino]-4-oxobutyl]disulfanyl]pentanoyl]amino]propanoate is sourced from PubChem (CID 123547431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).