(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione

C21H26ClNO6 — CID 59467176

IUPAC(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N(C)C)c(Cl)c(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H26ClNO6/c1-11-8-9-16(25)19(26)15(24)7-5-6-13-10-14(23(3)4)18(22)20(27)17(13)21(28)29-12(11)2/h5-6,8-12,15,19,24,26-27H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,15+,19+/m1/s1
InChIKeyPMVZFFOUFNPTMA-IXCNXCPVSA-N
MW423.89 g/mol
LogP2.56
Rot. Bonds1

About (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione (PubChem CID 59467176) has the molecular formula C21H26ClNO6 and a molecular weight of 423.89 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione
PubChem CID59467176
Molecular FormulaC21H26ClNO6
Molecular Weight423.89 g/mol
Exact Mass423.14
IUPAC Name(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N(C)C)c(Cl)c(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H26ClNO6/c1-11-8-9-16(25)19(26)15(24)7-5-6-13-10-14(23(3)4)18(22)20(27)17(13)21(28)29-12(11)2/h5-6,8-12,15,19,24,26-27H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,15+,19+/m1/s1
InChIKeyPMVZFFOUFNPTMA-IXCNXCPVSA-N
XLogP2.56
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione (CID 59467176) is (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(N(C)C)c(Cl)c(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione?
The InChIKey is PMVZFFOUFNPTMA-IXCNXCPVSA-N. The full InChI is InChI=1S/C21H26ClNO6/c1-11-8-9-16(25)19(26)15(24)7-5-6-13-10-14(23(3)4)18(22)20(27)17(13)21(28)29-12(11)2/h5-6,8-12,15,19,24,26-27H,7H2,1-4H3/b6-5+,9-8-/t11-,12+,15+,19+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione has a molecular weight of 423.89 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione is sourced from PubChem (CID 59467176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).