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

C27H34N2O7 — CID 58750294

IUPAC(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCC1OC(=O)c2c(O)cc(OCCCNc3ccccn3)cc2/C=C/C[C@H](O)[C@H](O)C(O)/C=C\[C@H]1C
InChIInChI=1S/C27H34N2O7/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/h3-5,7,9-12,15-18,21-22,26,30-33H,6,8,13-14H2,1-2H3,(H,28,29)/b7-5+,11-10-/t17-,18?,21+,22?,26+/m1/s1
InChIKeyRFJRIKGMJYEFSC-LKWOKBLYSA-N
MW498.58 g/mol
LogP2.91
Rot. Bonds6

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

(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (PubChem CID 58750294) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
PubChem CID58750294
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILESCC1OC(=O)c2c(O)cc(OCCCNc3ccccn3)cc2/C=C/C[C@H](O)[C@H](O)C(O)/C=C\[C@H]1C
InChIInChI=1S/C27H34N2O7/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/h3-5,7,9-12,15-18,21-22,26,30-33H,6,8,13-14H2,1-2H3,(H,28,29)/b7-5+,11-10-/t17-,18?,21+,22?,26+/m1/s1
InChIKeyRFJRIKGMJYEFSC-LKWOKBLYSA-N
XLogP2.91
TPSA141.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The IUPAC name of (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one (CID 58750294) is (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one.
What is the SMILES notation for (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The canonical SMILES for (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is CC1OC(=O)c2c(O)cc(OCCCNc3ccccn3)cc2/C=C/C[C@H](O)[C@H](O)C(O)/C=C\[C@H]1C.
What is the InChIKey of (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
The InChIKey is RFJRIKGMJYEFSC-LKWOKBLYSA-N. The full InChI is InChI=1S/C27H34N2O7/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/h3-5,7,9-12,15-18,21-22,26,30-33H,6,8,13-14H2,1-2H3,(H,28,29)/b7-5+,11-10-/t17-,18?,21+,22?,26+/m1/s1.
What are the key properties of (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one?
(5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one has a molecular weight of 498.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z,9S,10S,12E)-8,9,10,18-tetrahydroxy-4,5-dimethyl-16-[3-(pyridin-2-ylamino)propoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one is sourced from PubChem (CID 58750294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).