(1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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

C20H24O7 — CID 11132555

IUPAC(1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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(C)[C@H](O)CC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O
InChIInChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)10(5-12-19(20,25-12)16(18)23)9-6-24-15(22)8(9)4-11(17)21/h7,10-14,16,21,23H,4-6H2,1-3H3/t10-,11+,12-,13-,14-,16+,17+,18-,19+,20+/m0/s1
InChIKeyWECOTFPINDNFMA-PSDZWGQMSA-N
MW376.41 g/mol
LogP0.07
Rot. Bonds1

About (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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

(1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 11132555) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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(1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 CID11132555
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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(C)[C@H](O)CC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O
InChIInChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)10(5-12-19(20,25-12)16(18)23)9-6-24-15(22)8(9)4-11(17)21/h7,10-14,16,21,23H,4-6H2,1-3H3/t10-,11+,12-,13-,14-,16+,17+,18-,19+,20+/m0/s1
InChIKeyWECOTFPINDNFMA-PSDZWGQMSA-N
XLogP0.07
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 11132555) is (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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(C)[C@H](O)CC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O.
What is the InChIKey of (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 WECOTFPINDNFMA-PSDZWGQMSA-N. The full InChI is InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)10(5-12-19(20,25-12)16(18)23)9-6-24-15(22)8(9)4-11(17)21/h7,10-14,16,21,23H,4-6H2,1-3H3/t10-,11+,12-,13-,14-,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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?
(1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 376.41 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,7R,8R,9S,11S,13S,20R)-8,20-dihydroxy-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 11132555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).