[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate

C43H62ClN5O12 — CID 155351645

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate
SMILESCNC1CC(=O)N(CCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O
InChIInChI=1S/C43H62ClN5O12/c1-24-14-13-15-32(58-9)43(56)23-31(59-41(55)46-43)25(2)38-42(4,61-38)33(22-35(51)48(7)29-19-27(18-24)20-30(57-8)37(29)44)60-40(54)26(3)47(6)34(50)16-11-10-12-17-49-36(52)21-28(45-5)39(49)53/h13-15,19-20,25-26,28,31-33,38,41,45-46,55-56H,10-12,16-18,21-23H2,1-9H3/b15-13+,24-14+/t25-,26+,28?,31+,32-,33+,38+,41?,42+,43+/m1/s1
InChIKeyAYLTZPRTNWBLPD-VSQGCQNWSA-N
MW876.44 g/mol
LogP2.58
Rot. Bonds12

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate (PubChem CID 155351645) has the molecular formula C43H62ClN5O12 and a molecular weight of 876.44 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate
PubChem CID155351645
Molecular FormulaC43H62ClN5O12
Molecular Weight876.44 g/mol
Exact Mass875.41
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate
SMILESCNC1CC(=O)N(CCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O
InChIInChI=1S/C43H62ClN5O12/c1-24-14-13-15-32(58-9)43(56)23-31(59-41(55)46-43)25(2)38-42(4,61-38)33(22-35(51)48(7)29-19-27(18-24)20-30(57-8)37(29)44)60-40(54)26(3)47(6)34(50)16-11-10-12-17-49-36(52)21-28(45-5)39(49)53/h13-15,19-20,25-26,28,31-33,38,41,45-46,55-56H,10-12,16-18,21-23H2,1-9H3/b15-13+,24-14+/t25-,26+,28?,31+,32-,33+,38+,41?,42+,43+/m1/s1
InChIKeyAYLTZPRTNWBLPD-VSQGCQNWSA-N
XLogP2.58
TPSA209.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.44
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate (CID 155351645) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate is CNC1CC(=O)N(CCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate?
The InChIKey is AYLTZPRTNWBLPD-VSQGCQNWSA-N. The full InChI is InChI=1S/C43H62ClN5O12/c1-24-14-13-15-32(58-9)43(56)23-31(59-41(55)46-43)25(2)38-42(4,61-38)33(22-35(51)48(7)29-19-27(18-24)20-30(57-8)37(29)44)60-40(54)26(3)47(6)34(50)16-11-10-12-17-49-36(52)21-28(45-5)39(49)53/h13-15,19-20,25-26,28,31-33,38,41,45-46,55-56H,10-12,16-18,21-23H2,1-9H3/b15-13+,24-14+/t25-,26+,28?,31+,32-,33+,38+,41?,42+,43+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate has a molecular weight of 876.44 g/mol, XLogP of 2.58, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8-oxo-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-[6-[3-(methylamino)-2,5-dioxopyrrolidin-1-yl]hexanoyl]amino]propanoate is sourced from PubChem (CID 155351645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).