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

C20H25NO6 — CID 10287145

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-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@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C20H25NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,7-12,15,19,21-22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,19+/m1/s1
InChIKeyZDACFCFMMWTLTA-STBZDDNXSA-N
MW375.42 g/mol
LogP1.88
Rot. Bonds1

About (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-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-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 10287145) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-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-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID10287145
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-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@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C20H25NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,7-12,15,19,21-22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,19+/m1/s1
InChIKeyZDACFCFMMWTLTA-STBZDDNXSA-N
XLogP1.88
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-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)-9,10,18-trihydroxy-4,5-dimethyl-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-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 10287145) is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-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-dimethyl-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-dimethyl-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@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is ZDACFCFMMWTLTA-STBZDDNXSA-N. The full InChI is InChI=1S/C20H25NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,7-12,15,19,21-22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,12+,15+,19+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-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-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 375.42 g/mol, XLogP of 1.88, 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-dimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 10287145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).