(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione

C21H24O7 — CID 127042443

IUPAC(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
SMILESCOC1=CC[C@@H]2C[C@H]3OC(=O)C=C4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C21H24O7/c1-20-10(5-6-13(26-3)19(20)25)7-14-21(2)12(8-15(23)28-14)11(9-22)17(27-4)16(24)18(20)21/h6,8,10,14,18,22H,5,7,9H2,1-4H3/t10-,14-,18-,20+,21-/m1/s1
InChIKeyXCUQCTSRKUKMSB-ACRHNKCVSA-N
MW388.42 g/mol
LogP1.47
Rot. Bonds3

About (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione

(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione (PubChem CID 127042443) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione.

Molecular Properties

Compound Name(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
PubChem CID127042443
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
SMILESCOC1=CC[C@@H]2C[C@H]3OC(=O)C=C4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C21H24O7/c1-20-10(5-6-13(26-3)19(20)25)7-14-21(2)12(8-15(23)28-14)11(9-22)17(27-4)16(24)18(20)21/h6,8,10,14,18,22H,5,7,9H2,1-4H3/t10-,14-,18-,20+,21-/m1/s1
InChIKeyXCUQCTSRKUKMSB-ACRHNKCVSA-N
XLogP1.47
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione?
The IUPAC name of (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione (CID 127042443) is (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione.
What is the SMILES notation for (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione?
The canonical SMILES for (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione is COC1=CC[C@@H]2C[C@H]3OC(=O)C=C4C(CO)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C.
What is the InChIKey of (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione?
The InChIKey is XCUQCTSRKUKMSB-ACRHNKCVSA-N. The full InChI is InChI=1S/C21H24O7/c1-20-10(5-6-13(26-3)19(20)25)7-14-21(2)12(8-15(23)28-14)11(9-22)17(27-4)16(24)18(20)21/h6,8,10,14,18,22H,5,7,9H2,1-4H3/t10-,14-,18-,20+,21-/m1/s1.
What are the key properties of (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione?
(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione has a molecular weight of 388.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione is sourced from PubChem (CID 127042443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).