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

C23H31NO6 — CID 46887343

IUPAC(4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCCN(CC)c1cc(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/C23H31NO6/c1-5-24(6-2)17-12-16-8-7-9-18(25)22(28)19(26)11-10-14(3)15(4)30-23(29)21(16)20(27)13-17/h7-8,10-15,18,22,25,27-28H,5-6,9H2,1-4H3/b8-7+,11-10-/t14-,15+,18+,22+/m1/s1
InChIKeyMZOSAKMSYVFNOM-WHDFBAICSA-N
MW417.50 g/mol
LogP2.68
Rot. Bonds3

About (4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-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-(diethylamino)-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 46887343) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-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-(diethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID46887343
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCCN(CC)c1cc(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/C23H31NO6/c1-5-24(6-2)17-12-16-8-7-9-18(25)22(28)19(26)11-10-14(3)15(4)30-23(29)21(16)20(27)13-17/h7-8,10-15,18,22,25,27-28H,5-6,9H2,1-4H3/b8-7+,11-10-/t14-,15+,18+,22+/m1/s1
InChIKeyMZOSAKMSYVFNOM-WHDFBAICSA-N
XLogP2.68
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-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-(diethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 46887343) is (4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-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-(diethylamino)-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-(diethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is CCN(CC)c1cc(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)-16-(diethylamino)-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 MZOSAKMSYVFNOM-WHDFBAICSA-N. The full InChI is InChI=1S/C23H31NO6/c1-5-24(6-2)17-12-16-8-7-9-18(25)22(28)19(26)11-10-14(3)15(4)30-23(29)21(16)20(27)13-17/h7-8,10-15,18,22,25,27-28H,5-6,9H2,1-4H3/b8-7+,11-10-/t14-,15+,18+,22+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-16-(diethylamino)-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-(diethylamino)-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 417.50 g/mol, XLogP of 2.68, 3 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-(diethylamino)-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 46887343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).