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

C27H32N2O7 — CID 58304623

IUPAC(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCC1OC(=O)c2c(O)cc(OCCCNc3ccccn3)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C
InChIInChI=1S/C27H32N2O7/c1-17-10-11-22(31)26(33)21(30)8-5-7-19-15-20(16-23(32)25(19)27(34)36-18(17)2)35-14-6-13-29-24-9-3-4-12-28-24/h3-5,7,9-12,15-18,21,26,30,32-33H,6,8,13-14H2,1-2H3,(H,28,29)/b7-5+,11-10-/t17-,18?,21?,26?/m1/s1
InChIKeyXHSMIYUOCXDCIQ-JBBKJCBXSA-N
MW496.56 g/mol
LogP3.11
Rot. Bonds6

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

(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58304623) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58304623
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCC1OC(=O)c2c(O)cc(OCCCNc3ccccn3)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C
InChIInChI=1S/C27H32N2O7/c1-17-10-11-22(31)26(33)21(30)8-5-7-19-15-20(16-23(32)25(19)27(34)36-18(17)2)35-14-6-13-29-24-9-3-4-12-28-24/h3-5,7,9-12,15-18,21,26,30,32-33H,6,8,13-14H2,1-2H3,(H,28,29)/b7-5+,11-10-/t17-,18?,21?,26?/m1/s1
InChIKeyXHSMIYUOCXDCIQ-JBBKJCBXSA-N
XLogP3.11
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-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 (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58304623) is (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is CC1OC(=O)c2c(O)cc(OCCCNc3ccccn3)cc2/C=C/CC(O)C(O)C(=O)/C=C\[C@H]1C.
What is the InChIKey of (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is XHSMIYUOCXDCIQ-JBBKJCBXSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-17-10-11-22(31)26(33)21(30)8-5-7-19-15-20(16-23(32)25(19)27(34)36-18(17)2)35-14-6-13-29-24-9-3-4-12-28-24/h3-5,7,9-12,15-18,21,26,30,32-33H,6,8,13-14H2,1-2H3,(H,28,29)/b7-5+,11-10-/t17-,18?,21?,26?/m1/s1.
What are the key properties of (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 496.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58304623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).