(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one

C20H25NO7 — CID 131632942

IUPAC(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
SMILESCOc1ccc2c(c1OC)C13CC(=O)N(C)C14C[C@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3
InChIInChI=1S/C20H25NO7/c1-21-14(23)9-18-7-11(22)17(27-4)20(24)19(18,21)8-13(28-20)10-5-6-12(25-2)16(26-3)15(10)18/h5-6,11,13,17,22,24H,7-9H2,1-4H3/t11-,13+,17-,18?,19?,20-/m0/s1
InChIKeyPLNNDLQOZUUKPW-RISQRLKASA-N
MW391.42 g/mol
LogP0.49
Rot. Bonds3

About (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one

(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one (PubChem CID 131632942) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one.

Molecular Properties

Compound Name(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
PubChem CID131632942
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
SMILESCOc1ccc2c(c1OC)C13CC(=O)N(C)C14C[C@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3
InChIInChI=1S/C20H25NO7/c1-21-14(23)9-18-7-11(22)17(27-4)20(24)19(18,21)8-13(28-20)10-5-6-12(25-2)16(26-3)15(10)18/h5-6,11,13,17,22,24H,7-9H2,1-4H3/t11-,13+,17-,18?,19?,20-/m0/s1
InChIKeyPLNNDLQOZUUKPW-RISQRLKASA-N
XLogP0.49
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one with MolForge

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Related Compounds

(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 162981298
[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
CID 171361564
(12R)-4-methoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,12-triol
CID 177418069
(3,11-dihydroxy-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl) 3-phenylprop-2-enoate
CID 73043951
(1S,10R)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione
CID 163045311
8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione
CID 162932486
3-(2-methoxyethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3505404
3-(2-ethylsulfanylethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3872207
methyl (1R)-3,4-dimethoxy-11-methyl-16-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-11-azatetracyclo[8.3.3.01,10.02,7]hexadeca-2(7),3,5,8-tetraene-16-carboxylate
CID 177256873
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
potassium;4-(2,3-dimethoxyphenyl)-1-hydroxypyrrolidin-2-one;hydride
CID 173253827

Frequently Asked Questions

What is the IUPAC name of (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one?
The IUPAC name of (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one (CID 131632942) is (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one.
What is the SMILES notation for (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one?
The canonical SMILES for (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one is COc1ccc2c(c1OC)C13CC(=O)N(C)C14C[C@H]2O[C@@]4(O)[C@@H](OC)[C@@H](O)C3.
What is the InChIKey of (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one?
The InChIKey is PLNNDLQOZUUKPW-RISQRLKASA-N. The full InChI is InChI=1S/C20H25NO7/c1-21-14(23)9-18-7-11(22)17(27-4)20(24)19(18,21)8-13(28-20)10-5-6-12(25-2)16(26-3)15(10)18/h5-6,11,13,17,22,24H,7-9H2,1-4H3/t11-,13+,17-,18?,19?,20-/m0/s1.
What are the key properties of (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one?
(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one has a molecular weight of 391.42 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one is sourced from PubChem (CID 131632942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).