(12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate

C34H48ClN3O10 — CID 123755173

IUPAC(12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate
SMILESCCC(=O)N(C)CC(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C(N)(O)CC(OC=O)C(C)C2OC12C
InChIInChI=1S/C34H48ClN3O10/c1-9-28(40)37(5)18-30(42)47-27-16-29(41)38(6)23-14-22(15-24(44-7)31(23)35)13-20(2)11-10-12-26(45-8)34(36,43)17-25(46-19-39)21(3)32-33(27,4)48-32/h10-12,14-15,19,21,25-27,32,43H,9,13,16-18,36H2,1-8H3
InChIKeyLMLVIXBWPWLIMM-UHFFFAOYSA-N
MW694.22 g/mol
LogP2.93
Rot. Bonds8

About (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate

(12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate (PubChem CID 123755173) has the molecular formula C34H48ClN3O10 and a molecular weight of 694.22 g/mol. Its IUPAC name is (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate.

Molecular Properties

Compound Name(12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate
PubChem CID123755173
Molecular FormulaC34H48ClN3O10
Molecular Weight694.22 g/mol
Exact Mass693.30
IUPAC Name(12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate
SMILESCCC(=O)N(C)CC(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C(N)(O)CC(OC=O)C(C)C2OC12C
InChIInChI=1S/C34H48ClN3O10/c1-9-28(40)37(5)18-30(42)47-27-16-29(41)38(6)23-14-22(15-24(44-7)31(23)35)13-20(2)11-10-12-26(45-8)34(36,43)17-25(46-19-39)21(3)32-33(27,4)48-32/h10-12,14-15,19,21,25-27,32,43H,9,13,16-18,36H2,1-8H3
InChIKeyLMLVIXBWPWLIMM-UHFFFAOYSA-N
XLogP2.93
TPSA170.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate?
The IUPAC name of (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate (CID 123755173) is (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate.
What is the SMILES notation for (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate?
The canonical SMILES for (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate is CCC(=O)N(C)CC(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)CC(C)=CC=CC(OC)C(N)(O)CC(OC=O)C(C)C2OC12C.
What is the InChIKey of (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate?
The InChIKey is LMLVIXBWPWLIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN3O10/c1-9-28(40)37(5)18-30(42)47-27-16-29(41)38(6)23-14-22(15-24(44-7)31(23)35)13-20(2)11-10-12-26(45-8)34(36,43)17-25(46-19-39)21(3)32-33(27,4)48-32/h10-12,14-15,19,21,25-27,32,43H,9,13,16-18,36H2,1-8H3.
What are the key properties of (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate?
(12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate has a molecular weight of 694.22 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12-amino-22-chloro-10-formyloxy-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[methyl(propanoyl)amino]acetate is sourced from PubChem (CID 123755173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).