[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate

C43H57N3O10S — CID 138742901

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
SMILESCOc1cc2cc(c1-c1ccc(NC(=O)CCC(C)S)cc1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C43H57N3O10S/c1-24(2)40(49)55-35-22-37(48)46(7)31-20-28(21-32(52-8)38(31)29-14-16-30(17-15-29)44-36(47)18-13-26(4)57)19-25(3)11-10-12-34(53-9)43(51)23-33(54-41(50)45-43)27(5)39-42(35,6)56-39/h10-12,14-17,20-21,24,26-27,33-35,39,51,57H,13,18-19,22-23H2,1-9H3,(H,44,47)(H,45,50)/b12-10+,25-11+/t26?,27-,33+,34-,35+,39+,42+,43+/m1/s1
InChIKeyNNLCUZIEERGVHH-UEVAUYLKSA-N
MW808.01 g/mol
LogP6.37
Rot. Bonds9

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate (PubChem CID 138742901) has the molecular formula C43H57N3O10S and a molecular weight of 808.01 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
PubChem CID138742901
Molecular FormulaC43H57N3O10S
Molecular Weight808.01 g/mol
Exact Mass807.38
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
SMILESCOc1cc2cc(c1-c1ccc(NC(=O)CCC(C)S)cc1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C43H57N3O10S/c1-24(2)40(49)55-35-22-37(48)46(7)31-20-28(21-32(52-8)38(31)29-14-16-30(17-15-29)44-36(47)18-13-26(4)57)19-25(3)11-10-12-34(53-9)43(51)23-33(54-41(50)45-43)27(5)39-42(35,6)56-39/h10-12,14-17,20-21,24,26-27,33-35,39,51,57H,13,18-19,22-23H2,1-9H3,(H,44,47)(H,45,50)/b12-10+,25-11+/t26?,27-,33+,34-,35+,39+,42+,43+/m1/s1
InChIKeyNNLCUZIEERGVHH-UEVAUYLKSA-N
XLogP6.37
TPSA165.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.01
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate (CID 138742901) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate is COc1cc2cc(c1-c1ccc(NC(=O)CCC(C)S)cc1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate?
The InChIKey is NNLCUZIEERGVHH-UEVAUYLKSA-N. The full InChI is InChI=1S/C43H57N3O10S/c1-24(2)40(49)55-35-22-37(48)46(7)31-20-28(21-32(52-8)38(31)29-14-16-30(17-15-29)44-36(47)18-13-26(4)57)19-25(3)11-10-12-34(53-9)43(51)23-33(54-41(50)45-43)27(5)39-42(35,6)56-39/h10-12,14-17,20-21,24,26-27,33-35,39,51,57H,13,18-19,22-23H2,1-9H3,(H,44,47)(H,45,50)/b12-10+,25-11+/t26?,27-,33+,34-,35+,39+,42+,43+/m1/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate has a molecular weight of 808.01 g/mol, XLogP of 6.37, 9 rotatable bonds, 4 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)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-11-[4-(4-sulfanylpentanoylamino)phenyl]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate is sourced from PubChem (CID 138742901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).