(4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C21H27NO6 — CID 10309515

IUPAC(4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-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)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H27NO6/c1-12-8-9-17(24)20(26)16(23)7-5-6-14-10-15(22(3)4)11-18(25)19(14)21(27)28-13(12)2/h5-6,8-13,16,20,23,25-26H,7H2,1-4H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
InChIKeySSMOUJBHKFEDHM-HMNLTAHHSA-N
MW389.45 g/mol
LogP1.90
Rot. Bonds1

About (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 10309515) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID10309515
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-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)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H27NO6/c1-12-8-9-17(24)20(26)16(23)7-5-6-14-10-15(22(3)4)11-18(25)19(14)21(27)28-13(12)2/h5-6,8-13,16,20,23,25-26H,7H2,1-4H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1
InChIKeySSMOUJBHKFEDHM-HMNLTAHHSA-N
XLogP1.90
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 10309515) is (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-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)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is SSMOUJBHKFEDHM-HMNLTAHHSA-N. The full InChI is InChI=1S/C21H27NO6/c1-12-8-9-17(24)20(26)16(23)7-5-6-14-10-15(22(3)4)11-18(25)19(14)21(27)28-13(12)2/h5-6,8-13,16,20,23,25-26H,7H2,1-4H3/b6-5+,9-8-/t12-,13+,16+,20+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 389.45 g/mol, XLogP of 1.90, 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)-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 10309515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).