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

C18H18ClNO6 — CID 172984098

IUPAC(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESCC1CC2OC2/C=C\C=C/C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H18ClNO6/c1-9-6-15-14(26-15)5-3-2-4-10(20-24)7-11-16(18(23)25-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22,24H,6-7H2,1H3/b4-2-,5-3-,20-10-
InChIKeyPXFCVALKVVALQA-UUFTWYCESA-N
MW379.80 g/mol
LogP2.95
Rot. Bonds

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

(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 172984098) has the molecular formula C18H18ClNO6 and a molecular weight of 379.80 g/mol. Its IUPAC name is (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.

Molecular Properties

Compound Name(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID172984098
Molecular FormulaC18H18ClNO6
Molecular Weight379.80 g/mol
Exact Mass379.08
IUPAC Name(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESCC1CC2OC2/C=C\C=C/C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H18ClNO6/c1-9-6-15-14(26-15)5-3-2-4-10(20-24)7-11-16(18(23)25-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22,24H,6-7H2,1H3/b4-2-,5-3-,20-10-
InChIKeyPXFCVALKVVALQA-UUFTWYCESA-N
XLogP2.95
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 91423090
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 152743492
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 72606687
(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 161456444
(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 87995156
methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate
CID 152888326
3-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]-1-methylimidazolidine-2,4-dione
CID 23375974
1-[2-[(Z)-[(4R,6R,8R,9Z,11Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
CID 101157355
2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-cyclopentylacetamide
CID 10994758
methyl 2-[[2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetyl]amino]acetate
CID 10907341

Frequently Asked Questions

What is the IUPAC name of (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The IUPAC name of (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 172984098) is (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-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 (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The canonical SMILES for (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is CC1CC2OC2/C=C\C=C/C(=N/O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is PXFCVALKVVALQA-UUFTWYCESA-N. The full InChI is InChI=1S/C18H18ClNO6/c1-9-6-15-14(26-15)5-3-2-4-10(20-24)7-11-16(18(23)25-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22,24H,6-7H2,1H3/b4-2-,5-3-,20-10-.
What are the key properties of (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-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 379.80 g/mol, XLogP of 2.95, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-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 172984098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).