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

C23H30N2O6 — CID 46887393

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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(N3CCNCC3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C23H30N2O6/c1-14-6-7-19(27)22(29)18(26)5-3-4-16-12-17(25-10-8-24-9-11-25)13-20(28)21(16)23(30)31-15(14)2/h3-4,6-7,12-15,18,22,24,26,28-29H,5,8-11H2,1-2H3/b4-3+,7-6-/t14-,15+,18+,22+/m1/s1
InChIKeyBIVFOFJBHNICBI-QLELARBRSA-N
MW430.50 g/mol
LogP1.25
Rot. Bonds1

About (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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-piperazin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 46887393) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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-piperazin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID46887393
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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(N3CCNCC3)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C23H30N2O6/c1-14-6-7-19(27)22(29)18(26)5-3-4-16-12-17(25-10-8-24-9-11-25)13-20(28)21(16)23(30)31-15(14)2/h3-4,6-7,12-15,18,22,24,26,28-29H,5,8-11H2,1-2H3/b4-3+,7-6-/t14-,15+,18+,22+/m1/s1
InChIKeyBIVFOFJBHNICBI-QLELARBRSA-N
XLogP1.25
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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-piperazin-1-yl-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-piperazin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 46887393) is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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-piperazin-1-yl-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-piperazin-1-yl-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(N3CCNCC3)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is BIVFOFJBHNICBI-QLELARBRSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-14-6-7-19(27)22(29)18(26)5-3-4-16-12-17(25-10-8-24-9-11-25)13-20(28)21(16)23(30)31-15(14)2/h3-4,6-7,12-15,18,22,24,26,28-29H,5,8-11H2,1-2H3/b4-3+,7-6-/t14-,15+,18+,22+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-piperazin-1-yl-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-piperazin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 430.50 g/mol, XLogP of 1.25, 1 rotatable bonds, 4 hydrogen bond donors, and 8 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-piperazin-1-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 46887393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).