(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

C26H31ClN2O7 — CID 10896608

IUPAC(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H31ClN2O7/c1-16-12-22-21(36-22)9-5-4-8-17(28-34-15-23(32)29-10-6-2-3-7-11-29)13-18-24(26(33)35-16)19(30)14-20(31)25(18)27/h4-5,8-9,14,16,21-22,30-31H,2-3,6-7,10-13,15H2,1H3/b8-4+,9-5+,28-17+/t16-,21-,22-/m1/s1
InChIKeyUWHAPSCBGNACNG-ALEZVFQCSA-N
MW518.99 g/mol
LogP3.90
Rot. Bonds3

About (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 10896608) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.

Molecular Properties

Compound Name(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID10896608
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H31ClN2O7/c1-16-12-22-21(36-22)9-5-4-8-17(28-34-15-23(32)29-10-6-2-3-7-11-29)13-18-24(26(33)35-16)19(30)14-20(31)25(18)27/h4-5,8-9,14,16,21-22,30-31H,2-3,6-7,10-13,15H2,1H3/b8-4+,9-5+,28-17+/t16-,21-,22-/m1/s1
InChIKeyUWHAPSCBGNACNG-ALEZVFQCSA-N
XLogP3.90
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The IUPAC name of (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 10896608) is (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.
What is the SMILES notation for (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The canonical SMILES for (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is UWHAPSCBGNACNG-ALEZVFQCSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-16-12-22-21(36-22)9-5-4-8-17(28-34-15-23(32)29-10-6-2-3-7-11-29)13-18-24(26(33)35-16)19(30)14-20(31)25(18)27/h4-5,8-9,14,16,21-22,30-31H,2-3,6-7,10-13,15H2,1H3/b8-4+,9-5+,28-17+/t16-,21-,22-/m1/s1.
What are the key properties of (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one has a molecular weight of 518.99 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is sourced from PubChem (CID 10896608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).