(1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione

C20H28O7 — CID 46878900

IUPAC(1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](C)[C@]4(O)CC(=O)O[C@H](C[C@@H]12)[C@]34C
InChIInChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1
InChIKeyQQHDMRQEBBKJIQ-FYMUVSDDSA-N
MW380.44 g/mol
LogP-0.06
Rot. Bonds

About (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione

(1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione (PubChem CID 46878900) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione.

Molecular Properties

Compound Name(1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
PubChem CID46878900
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](C)[C@]4(O)CC(=O)O[C@H](C[C@@H]12)[C@]34C
InChIInChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1
InChIKeyQQHDMRQEBBKJIQ-FYMUVSDDSA-N
XLogP-0.06
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione?
The IUPAC name of (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione (CID 46878900) is (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione.
What is the SMILES notation for (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione?
The canonical SMILES for (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione is CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](C)[C@]4(O)CC(=O)O[C@H](C[C@@H]12)[C@]34C.
What is the InChIKey of (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione?
The InChIKey is QQHDMRQEBBKJIQ-FYMUVSDDSA-N. The full InChI is InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione?
(1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione has a molecular weight of 380.44 g/mol, XLogP of -0.06, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7S,9R,13R,14S,15R,16R,17S)-3,13,15,16-tetrahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione is sourced from PubChem (CID 46878900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).