(1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione

C20H22O7 — CID 10384773

IUPAC(1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@]1(O)C[C@@H]1O[C@@]13C2=O
InChIInChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1
InChIKeySVWZPKRMGJFEFO-COQXYOOISA-N
MW374.39 g/mol
LogP0.43
Rot. Bonds1

About (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione

(1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione (PubChem CID 10384773) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione
PubChem CID10384773
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@]1(O)C[C@@H]1O[C@@]13C2=O
InChIInChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1
InChIKeySVWZPKRMGJFEFO-COQXYOOISA-N
XLogP0.43
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione?
The IUPAC name of (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione (CID 10384773) is (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione.
What is the SMILES notation for (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione?
The canonical SMILES for (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione is CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@]1(O)C[C@@H]1O[C@@]13C2=O.
What is the InChIKey of (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione?
The InChIKey is SVWZPKRMGJFEFO-COQXYOOISA-N. The full InChI is InChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione?
(1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione has a molecular weight of 374.39 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-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)-ene-8,17-dione is sourced from PubChem (CID 10384773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).