[(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C46H70ClN5O12S2 — CID 142408903

IUPAC[(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCNC(C)=O)[C@](C)(O)CC[C@@]1(C)COC(=O)N[C@](O)(C1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C46H70ClN5O12S2/c1-29-13-12-14-35(62-11)46(60)27-44(6,28-63-42(58)50-46)18-19-45(7,59)36(26-39(56)52(9)33-24-32(23-29)25-34(61-10)40(33)47)64-41(57)30(2)51(8)38(55)15-17-43(4,5)66-65-22-21-49-37(54)16-20-48-31(3)53/h12-14,24-25,30,35-36,59-60H,15-23,26-28H2,1-11H3,(H,48,53)(H,49,54)(H,50,58)/b14-12+,29-13+/t30-,35+,36-,44+,45+,46-/m0/s1
InChIKeyIJRXFOVHJWRVDV-DNTPEELQSA-N
MW984.68 g/mol
LogP5.47
Rot. Bonds16

About [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

[(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 142408903) has the molecular formula C46H70ClN5O12S2 and a molecular weight of 984.68 g/mol. Its IUPAC name is [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
PubChem CID142408903
Molecular FormulaC46H70ClN5O12S2
Molecular Weight984.68 g/mol
Exact Mass983.42
IUPAC Name[(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCNC(C)=O)[C@](C)(O)CC[C@@]1(C)COC(=O)N[C@](O)(C1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C46H70ClN5O12S2/c1-29-13-12-14-35(62-11)46(60)27-44(6,28-63-42(58)50-46)18-19-45(7,59)36(26-39(56)52(9)33-24-32(23-29)25-34(61-10)40(33)47)64-41(57)30(2)51(8)38(55)15-17-43(4,5)66-65-22-21-49-37(54)16-20-48-31(3)53/h12-14,24-25,30,35-36,59-60H,15-23,26-28H2,1-11H3,(H,48,53)(H,49,54)(H,50,58)/b14-12+,29-13+/t30-,35+,36-,44+,45+,46-/m0/s1
InChIKeyIJRXFOVHJWRVDV-DNTPEELQSA-N
XLogP5.47
TPSA222.37 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.68
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
The IUPAC name of [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 142408903) is [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate.
What is the SMILES notation for [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
The canonical SMILES for [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCNC(C)=O)[C@](C)(O)CC[C@@]1(C)COC(=O)N[C@](O)(C1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
The InChIKey is IJRXFOVHJWRVDV-DNTPEELQSA-N. The full InChI is InChI=1S/C46H70ClN5O12S2/c1-29-13-12-14-35(62-11)46(60)27-44(6,28-63-42(58)50-46)18-19-45(7,59)36(26-39(56)52(9)33-24-32(23-29)25-34(61-10)40(33)47)64-41(57)30(2)51(8)38(55)15-17-43(4,5)66-65-22-21-49-37(54)16-20-48-31(3)53/h12-14,24-25,30,35-36,59-60H,15-23,26-28H2,1-11H3,(H,48,53)(H,49,54)(H,50,58)/b14-12+,29-13+/t30-,35+,36-,44+,45+,46-/m0/s1.
What are the key properties of [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?
[(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 984.68 g/mol, XLogP of 5.47, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5E,16S,17R,20R)-11-chloro-1,17-dihydroxy-2,10-dimethoxy-6,13,17,20-tetramethyl-14,23-dioxo-22-oxa-13,24-diazatricyclo[18.4.1.18,12]hexacosa-3,5,8(26),9,11-pentaen-16-yl] (2S)-2-[[4-[2-(3-acetamidopropanoylamino)ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 142408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).