[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate

C35H50ClN3O9S — CID 134477171

IUPAC[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(O)CCS)[C@@]1(C)C[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/C35H50ClN3O9S/c1-19-9-8-10-27(46-7)35(44)18-26(47-33(43)38-35)20(2)23-17-34(23,4)28(48-32(42)21(3)37-29(40)11-12-49)16-30(41)39(5)24-14-22(13-19)15-25(45-6)31(24)36/h8-10,14-15,20-21,23,26-29,37,40,44,49H,11-13,16-18H2,1-7H3,(H,38,43)/b10-8+,19-9+/t20-,21-,23-,26-,27+,28-,29?,34-,35-/m0/s1
InChIKeyJEXWWUAFHGNHEN-FKCJKQLBSA-N
MW724.32 g/mol
LogP4.15
Rot. Bonds8

About [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate

[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate (PubChem CID 134477171) has the molecular formula C35H50ClN3O9S and a molecular weight of 724.32 g/mol. Its IUPAC name is [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate
PubChem CID134477171
Molecular FormulaC35H50ClN3O9S
Molecular Weight724.32 g/mol
Exact Mass723.30
IUPAC Name[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(O)CCS)[C@@]1(C)C[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/C35H50ClN3O9S/c1-19-9-8-10-27(46-7)35(44)18-26(47-33(43)38-35)20(2)23-17-34(23,4)28(48-32(42)21(3)37-29(40)11-12-49)16-30(41)39(5)24-14-22(13-19)15-25(45-6)31(24)36/h8-10,14-15,20-21,23,26-29,37,40,44,49H,11-13,16-18H2,1-7H3,(H,38,43)/b10-8+,19-9+/t20-,21-,23-,26-,27+,28-,29?,34-,35-/m0/s1
InChIKeyJEXWWUAFHGNHEN-FKCJKQLBSA-N
XLogP4.15
TPSA155.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.32
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate?
The IUPAC name of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate (CID 134477171) is [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate.
What is the SMILES notation for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate?
The canonical SMILES for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)NC(O)CCS)[C@@]1(C)C[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,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate?
The InChIKey is JEXWWUAFHGNHEN-FKCJKQLBSA-N. The full InChI is InChI=1S/C35H50ClN3O9S/c1-19-9-8-10-27(46-7)35(44)18-26(47-33(43)38-35)20(2)23-17-34(23,4)28(48-32(42)21(3)37-29(40)11-12-49)16-30(41)39(5)24-14-22(13-19)15-25(45-6)31(24)36/h8-10,14-15,20-21,23,26-29,37,40,44,49H,11-13,16-18H2,1-7H3,(H,38,43)/b10-8+,19-9+/t20-,21-,23-,26-,27+,28-,29?,34-,35-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate?
[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate has a molecular weight of 724.32 g/mol, XLogP of 4.15, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[(1-hydroxy-3-sulfanylpropyl)amino]propanoate is sourced from PubChem (CID 134477171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).