(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

C22H28O7 — CID 101280239

IUPAC(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C22H28O7/c1-10-6-14(27-4)20(26)22(3)12(10)7-15-21(2)13(8-16(24)29-15)11(9-23)18(28-5)17(25)19(21)22/h6,10,12-13,15,19,23H,7-9H2,1-5H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
InChIKeyUZHFRKPDXFJESQ-LBTVDEKVSA-N
MW404.46 g/mol
LogP1.79
Rot. Bonds3

About (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (PubChem CID 101280239) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
PubChem CID101280239
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C22H28O7/c1-10-6-14(27-4)20(26)22(3)12(10)7-15-21(2)13(8-16(24)29-15)11(9-23)18(28-5)17(25)19(21)22/h6,10,12-13,15,19,23H,7-9H2,1-5H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
InChIKeyUZHFRKPDXFJESQ-LBTVDEKVSA-N
XLogP1.79
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The IUPAC name of (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (CID 101280239) is (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione.
What is the SMILES notation for (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The canonical SMILES for (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The InChIKey is UZHFRKPDXFJESQ-LBTVDEKVSA-N. The full InChI is InChI=1S/C22H28O7/c1-10-6-14(27-4)20(26)22(3)12(10)7-15-21(2)13(8-16(24)29-15)11(9-23)18(28-5)17(25)19(21)22/h6,10,12-13,15,19,23H,7-9H2,1-5H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione has a molecular weight of 404.46 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione is sourced from PubChem (CID 101280239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).