(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C21H27NO6 — CID 58750253

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C21H27NO6/c1-11-8-12(2)19(25)20(26)16(23)7-5-6-14-9-15(22-4)10-17(24)18(14)21(27)28-13(11)3/h5-6,8-11,13,16,20,22-24,26H,7H2,1-4H3/b6-5+,12-8-/t11-,13+,16+,20+/m1/s1
InChIKeyNKKSZKKGPMZYBH-KIQPCVGISA-N
MW389.45 g/mol
LogP2.27
Rot. Bonds1

About (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58750253) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-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)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58750253
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C21H27NO6/c1-11-8-12(2)19(25)20(26)16(23)7-5-6-14-9-15(22-4)10-17(24)18(14)21(27)28-13(11)3/h5-6,8-11,13,16,20,22-24,26H,7H2,1-4H3/b6-5+,12-8-/t11-,13+,16+,20+/m1/s1
InChIKeyNKKSZKKGPMZYBH-KIQPCVGISA-N
XLogP2.27
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Related Compounds

(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one
CID 143752242
(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 10238039
(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
(4R,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58305037
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304385
(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 126636669
(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 165097055
(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-pyrrolidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304974
(4S,5S,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-4,5-dimethyl-16-piperidin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304963
(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58453146
2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
CID 143752264

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-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)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58750253) is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-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)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-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)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is NKKSZKKGPMZYBH-KIQPCVGISA-N. The full InChI is InChI=1S/C21H27NO6/c1-11-8-12(2)19(25)20(26)16(23)7-5-6-14-9-15(22-4)10-17(24)18(14)21(27)28-13(11)3/h5-6,8-11,13,16,20,22-24,26H,7H2,1-4H3/b6-5+,12-8-/t11-,13+,16+,20+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-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 2.27, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58750253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).