(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione

C32H54O8 — CID 162927113

IUPAC(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione
SMILESC=C1/C=C(\C)[C@H](C)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@@H](C)C[C@H](C)OC(=O)[C@H](C)[C@H](O)CCCC[C@@H]2O[C@@H]2C[C@@H](C)C1
InChIInChI=1S/C32H54O8/c1-18-12-19(2)14-29-28(40-29)11-9-8-10-26(34)24(7)32(38)39-23(6)15-22(5)30(36)31(37)27(35)17-25(33)16-21(4)20(3)13-18/h13,19,21-26,28-31,33-34,36-37H,1,8-12,14-17H2,2-7H3/b20-13+/t19-,21+,22-,23-,24+,25+,26+,28-,29+,30-,31+/m0/s1
InChIKeyOHRZEZYMEPODIY-YJBOMMHUSA-N
MW566.78 g/mol
LogP4.27
Rot. Bonds

About (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione

(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione (PubChem CID 162927113) has the molecular formula C32H54O8 and a molecular weight of 566.78 g/mol. Its IUPAC name is (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione.

Molecular Properties

Compound Name(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione
PubChem CID162927113
Molecular FormulaC32H54O8
Molecular Weight566.78 g/mol
Exact Mass566.38
IUPAC Name(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione
SMILESC=C1/C=C(\C)[C@H](C)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@@H](C)C[C@H](C)OC(=O)[C@H](C)[C@H](O)CCCC[C@@H]2O[C@@H]2C[C@@H](C)C1
InChIInChI=1S/C32H54O8/c1-18-12-19(2)14-29-28(40-29)11-9-8-10-26(34)24(7)32(38)39-23(6)15-22(5)30(36)31(37)27(35)17-25(33)16-21(4)20(3)13-18/h13,19,21-26,28-31,33-34,36-37H,1,8-12,14-17H2,2-7H3/b20-13+/t19-,21+,22-,23-,24+,25+,26+,28-,29+,30-,31+/m0/s1
InChIKeyOHRZEZYMEPODIY-YJBOMMHUSA-N
XLogP4.27
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.78
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione?
The IUPAC name of (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione (CID 162927113) is (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione.
What is the SMILES notation for (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione?
The canonical SMILES for (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione is C=C1/C=C(\C)[C@H](C)C[C@@H](O)CC(=O)[C@@H](O)[C@@H](O)[C@@H](C)C[C@H](C)OC(=O)[C@H](C)[C@H](O)CCCC[C@@H]2O[C@@H]2C[C@@H](C)C1.
What is the InChIKey of (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione?
The InChIKey is OHRZEZYMEPODIY-YJBOMMHUSA-N. The full InChI is InChI=1S/C32H54O8/c1-18-12-19(2)14-29-28(40-29)11-9-8-10-26(34)24(7)32(38)39-23(6)15-22(5)30(36)31(37)27(35)17-25(33)16-21(4)20(3)13-18/h13,19,21-26,28-31,33-34,36-37H,1,8-12,14-17H2,2-7H3/b20-13+/t19-,21+,22-,23-,24+,25+,26+,28-,29+,30-,31+/m0/s1.
What are the key properties of (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione?
(1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione has a molecular weight of 566.78 g/mol, XLogP of 4.27, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,10S,12S,13S,14S,17R,19R,20E,24S,26R)-6,13,14,17-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacos-20-ene-8,15-dione is sourced from PubChem (CID 162927113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).