(6Z,9S,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 70850846

IUPAC(6Z,9S,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
SMILESCC1/C=C\C(=O)[C@@H](O)C(O)C/C=C/c2cc(OCCCNc3ccccn3)cc(O)c2C(=O)OC1C
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-/m0/s1
InChIKeyXHSMIYUOCXDCIQ-RWWLAFBRSA-N
MW496.56 g/mol
LogP3.11
Rot. Bonds6

About (6Z,9S,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

(6Z,9S,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 70850846) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (6Z,9S,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(6Z,9S,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 CID70850846
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name(6Z,9S,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
SMILESCC1/C=C\C(=O)[C@@H](O)C(O)C/C=C/c2cc(OCCCNc3ccccn3)cc(O)c2C(=O)OC1C
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-/m0/s1
InChIKeyXHSMIYUOCXDCIQ-RWWLAFBRSA-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 (6Z,9S,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

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Related Compounds

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CID 46888691
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Frequently Asked Questions

What is the IUPAC name of (6Z,9S,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 (6Z,9S,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 70850846) is (6Z,9S,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 (6Z,9S,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 (6Z,9S,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 CC1/C=C\C(=O)[C@@H](O)C(O)C/C=C/c2cc(OCCCNc3ccccn3)cc(O)c2C(=O)OC1C.
What is the InChIKey of (6Z,9S,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-RWWLAFBRSA-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-/m0/s1.
What are the key properties of (6Z,9S,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?
(6Z,9S,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 (6Z,9S,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 70850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).