(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

C40H66O10 — CID 10032713

IUPAC(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)C[C@H]1C
InChIInChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/b16-15+,24-13+/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1
InChIKeyVIOYQVOQUWWSAB-KEXSXYLYSA-N
MW706.96 g/mol
LogP5.94
Rot. Bonds9

About (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (PubChem CID 10032713) has the molecular formula C40H66O10 and a molecular weight of 706.96 g/mol. Its IUPAC name is (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.

Molecular Properties

Compound Name(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
PubChem CID10032713
Molecular FormulaC40H66O10
Molecular Weight706.96 g/mol
Exact Mass706.47
IUPAC Name(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)C[C@H]1C
InChIInChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/b16-15+,24-13+/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1
InChIKeyVIOYQVOQUWWSAB-KEXSXYLYSA-N
XLogP5.94
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.96
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-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 (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The IUPAC name of (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (CID 10032713) is (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.
What is the SMILES notation for (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The canonical SMILES for (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)C[C@H]1C.
What is the InChIKey of (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The InChIKey is VIOYQVOQUWWSAB-KEXSXYLYSA-N. The full InChI is InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/b16-15+,24-13+/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1.
What are the key properties of (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
(1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one has a molecular weight of 706.96 g/mol, XLogP of 5.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,8R,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is sourced from PubChem (CID 10032713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).