(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

C40H64O11 — CID 6438843

IUPAC(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)C1(C)OC1C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)/C(C)=C/CCCC(OC2CC(O)C(O)C(C)O2)/C=C/C(C)C(O)C1C
InChIInChI=1S/C40H64O11/c1-10-31(42)39(9)38(51-39)26(6)19-25(5)37-27(7)34(44)22(2)15-16-29(48-33-20-30(41)35(45)28(8)47-33)14-12-11-13-23(3)36-24(4)17-18-40(46,50-36)21-32(43)49-37/h13,15-17,22,25-30,33-38,41,44-46H,10-12,14,18-21H2,1-9H3/b16-15+,23-13+
InChIKeyAROPDQZOMIITCK-HDTXIYAQSA-N
MW720.94 g/mol
LogP5.07
Rot. Bonds8

About (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (PubChem CID 6438843) has the molecular formula C40H64O11 and a molecular weight of 720.94 g/mol. Its IUPAC name is (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.

Molecular Properties

Compound Name(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
PubChem CID6438843
Molecular FormulaC40H64O11
Molecular Weight720.94 g/mol
Exact Mass720.44
IUPAC Name(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)C1(C)OC1C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)/C(C)=C/CCCC(OC2CC(O)C(O)C(C)O2)/C=C/C(C)C(O)C1C
InChIInChI=1S/C40H64O11/c1-10-31(42)39(9)38(51-39)26(6)19-25(5)37-27(7)34(44)22(2)15-16-29(48-33-20-30(41)35(45)28(8)47-33)14-12-11-13-23(3)36-24(4)17-18-40(46,50-36)21-32(43)49-37/h13,15-17,22,25-30,33-38,41,44-46H,10-12,14,18-21H2,1-9H3/b16-15+,23-13+
InChIKeyAROPDQZOMIITCK-HDTXIYAQSA-N
XLogP5.07
TPSA164.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The IUPAC name of (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (CID 6438843) is (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.
What is the SMILES notation for (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The canonical SMILES for (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is CCC(=O)C1(C)OC1C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)/C(C)=C/CCCC(OC2CC(O)C(O)C(C)O2)/C=C/C(C)C(O)C1C.
What is the InChIKey of (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The InChIKey is AROPDQZOMIITCK-HDTXIYAQSA-N. The full InChI is InChI=1S/C40H64O11/c1-10-31(42)39(9)38(51-39)26(6)19-25(5)37-27(7)34(44)22(2)15-16-29(48-33-20-30(41)35(45)28(8)47-33)14-12-11-13-23(3)36-24(4)17-18-40(46,50-36)21-32(43)49-37/h13,15-17,22,25-30,33-38,41,44-46H,10-12,14,18-21H2,1-9H3/b16-15+,23-13+.
What are the key properties of (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
(9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one has a molecular weight of 720.94 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,15E)-11-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is sourced from PubChem (CID 6438843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).