(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol

C20H27NO5 — CID 163003612

IUPAC(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
SMILESCOC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@@H]1O
InChIInChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3/t13-,19-,20+/m0/s1
InChIKeyLZOBTQFAAZQLPU-QTJFZDIUSA-N
MW361.44 g/mol
LogP1.93
Rot. Bonds3

About (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol

(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol (PubChem CID 163003612) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol.

Molecular Properties

Compound Name(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
PubChem CID163003612
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
SMILESCOC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@@H]1O
InChIInChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3/t13-,19-,20+/m0/s1
InChIKeyLZOBTQFAAZQLPU-QTJFZDIUSA-N
XLogP1.93
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol with MolForge

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Related Compounds

3,8-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one
CID 73026119
(1S,10S)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 22295986
(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
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
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
[(1S,9S,10R)-3,13-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-10-yl] benzoate
CID 46178471
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1S,10S)-3-hydroxy-4-methoxy-17-methyl-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22489683
(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
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
(1S,10S)-4,11,12-trimethoxy-17-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 177471071
(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
CID 58999545

Frequently Asked Questions

What is the IUPAC name of (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol?
The IUPAC name of (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol (CID 163003612) is (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol.
What is the SMILES notation for (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol?
The canonical SMILES for (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol is COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@@H]1O.
What is the InChIKey of (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol?
The InChIKey is LZOBTQFAAZQLPU-QTJFZDIUSA-N. The full InChI is InChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3/t13-,19-,20+/m0/s1.
What are the key properties of (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol?
(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol has a molecular weight of 361.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol is sourced from PubChem (CID 163003612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).