[(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

C26H29NO6 — CID 46178471

IUPAC[(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
SMILESCOC1=C[C@]2(OC(=O)c3ccccc3)[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1O
InChIInChI=1S/C26H29NO6/c1-27-12-11-25-14-18(28)20(32-3)15-26(25,33-24(30)16-7-5-4-6-8-16)21(27)13-17-9-10-19(31-2)23(29)22(17)25/h4-10,15,18,21,28-29H,11-14H2,1-3H3/t18?,21-,25-,26-/m0/s1
InChIKeyAZBXDITVJQZJLI-PEJSPTSTSA-N
MW451.52 g/mol
LogP2.79
Rot. Bonds4

About [(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

[(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 (PubChem CID 46178471) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46178471
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[(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
SMILESCOC1=C[C@]2(OC(=O)c3ccccc3)[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1O
InChIInChI=1S/C26H29NO6/c1-27-12-11-25-14-18(28)20(32-3)15-26(25,33-24(30)16-7-5-4-6-8-16)21(27)13-17-9-10-19(31-2)23(29)22(17)25/h4-10,15,18,21,28-29H,11-14H2,1-3H3/t18?,21-,25-,26-/m0/s1
InChIKeyAZBXDITVJQZJLI-PEJSPTSTSA-N
XLogP2.79
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(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
(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
(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate
CID 4675360
1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
CID 88562371
(1'R,9'R)-4'-methoxy-4,17'-dimethylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-3',10'-diol
CID 146363416
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
1-(3-hydroxy-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl)butane-2,3-dione
CID 123191192
(1R,9R,10S,13R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 154733713
(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
(1R,9S,12R)-4,13-dimethoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
CID 24942059
4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol
CID 630157
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1=C[C@]2(OC(=O)c3ccccc3)[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1O.
What is the InChIKey of [(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?
The InChIKey is AZBXDITVJQZJLI-PEJSPTSTSA-N. The full InChI is InChI=1S/C26H29NO6/c1-27-12-11-25-14-18(28)20(32-3)15-26(25,33-24(30)16-7-5-4-6-8-16)21(27)13-17-9-10-19(31-2)23(29)22(17)25/h4-10,15,18,21,28-29H,11-14H2,1-3H3/t18?,21-,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 451.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 46178471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).