(1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one

C22H29NO6 — CID 25215819

IUPAC(1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one
SMILESCOCOc1c(OC)ccc2c1[C@]13CCN(C)[C@@](OC)(C(=O)C1)C(OC)=C3CC2
InChIInChI=1S/C22H29NO6/c1-23-11-10-21-12-17(24)22(23,28-5)20(27-4)15(21)8-6-14-7-9-16(26-3)19(18(14)21)29-13-25-2/h7,9H,6,8,10-13H2,1-5H3/t21-,22-/m1/s1
InChIKeyYGZZPFBHLAJOLS-FGZHOGPDSA-N
MW403.48 g/mol
LogP2.41
Rot. Bonds6

About (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one

(1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one (PubChem CID 25215819) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one.

Molecular Properties

Compound Name(1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one
PubChem CID25215819
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one
SMILESCOCOc1c(OC)ccc2c1[C@]13CCN(C)[C@@](OC)(C(=O)C1)C(OC)=C3CC2
InChIInChI=1S/C22H29NO6/c1-23-11-10-21-12-17(24)22(23,28-5)20(27-4)15(21)8-6-14-7-9-16(26-3)19(18(14)21)29-13-25-2/h7,9H,6,8,10-13H2,1-5H3/t21-,22-/m1/s1
InChIKeyYGZZPFBHLAJOLS-FGZHOGPDSA-N
XLogP2.41
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one with MolForge

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Related Compounds

(1S,12R)-4,5,11,12-tetramethoxy-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2,4,6,10-tetraen-17-one
CID 102039756
(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
tert-butyl N-[2-[(1R)-7-methoxy-8-(methoxymethoxy)-2-oxo-1-prop-2-enyl-3,4-dihydronaphthalen-1-yl]ethyl]-N-methylcarbamate
CID 162405020
8-methoxyspiro[3,4-dihydronaphthalene-1,1'-cyclopropane]-2-one
CID 115010910
(1S,4R,12S)-7-methoxy-15-methyl-5,16-dioxa-15-azapentacyclo[8.7.2.01,12.04,12.06,11]nonadeca-6,8,10-trien-3-one
CID 10041391
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160
(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
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 68541114
(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

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one?
The IUPAC name of (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one (CID 25215819) is (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one.
What is the SMILES notation for (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one?
The canonical SMILES for (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one is COCOc1c(OC)ccc2c1[C@]13CCN(C)[C@@](OC)(C(=O)C1)C(OC)=C3CC2.
What is the InChIKey of (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one?
The InChIKey is YGZZPFBHLAJOLS-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H29NO6/c1-23-11-10-21-12-17(24)22(23,28-5)20(27-4)15(21)8-6-14-7-9-16(26-3)19(18(14)21)29-13-25-2/h7,9H,6,8,10-13H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one?
(1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one has a molecular weight of 403.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-4,11,12-trimethoxy-3-(methoxymethoxy)-13-methyl-13-azatetracyclo[10.3.2.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-17-one is sourced from PubChem (CID 25215819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).