(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C20H24O8 — CID 10091899

IUPAC(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1[C@H](O)[C@@]1(O)C4=C(CC[C@]31C)C(=O)OC4)[C@@H]2O
InChIInChI=1S/C20H24O8/c1-7(2)17-12(26-17)13-20(28-13)16(3)5-4-8-9(6-25-14(8)22)18(16,24)10(21)11-19(20,27-11)15(17)23/h7,10-13,15,21,23-24H,4-6H2,1-3H3/t10-,11-,12-,13-,15+,16-,17-,18-,19+,20+/m0/s1
InChIKeyYCJUIWPDUYMFHW-KSRKSBGQSA-N
MW392.40 g/mol
LogP-0.81
Rot. Bonds1

About (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 10091899) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID10091899
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1[C@H](O)[C@@]1(O)C4=C(CC[C@]31C)C(=O)OC4)[C@@H]2O
InChIInChI=1S/C20H24O8/c1-7(2)17-12(26-17)13-20(28-13)16(3)5-4-8-9(6-25-14(8)22)18(16,24)10(21)11-19(20,27-11)15(17)23/h7,10-13,15,21,23-24H,4-6H2,1-3H3/t10-,11-,12-,13-,15+,16-,17-,18-,19+,20+/m0/s1
InChIKeyYCJUIWPDUYMFHW-KSRKSBGQSA-N
XLogP-0.81
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 10091899) is (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1[C@H](O)[C@@]1(O)C4=C(CC[C@]31C)C(=O)OC4)[C@@H]2O.
What is the InChIKey of (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is YCJUIWPDUYMFHW-KSRKSBGQSA-N. The full InChI is InChI=1S/C20H24O8/c1-7(2)17-12(26-17)13-20(28-13)16(3)5-4-8-9(6-25-14(8)22)18(16,24)10(21)11-19(20,27-11)15(17)23/h7,10-13,15,21,23-24H,4-6H2,1-3H3/t10-,11-,12-,13-,15+,16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 392.40 g/mol, XLogP of -0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 10091899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).