(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol

C19H24INO4 — CID 71583128

IUPAC(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol
SMILESCOC1=C[C@@H]2[C@@H]3Cc4c(I)cc(OC)c(O)c4[C@]2(CCN3C)C[C@@H]1O
InChIInChI=1S/C19H24INO4/c1-21-5-4-19-9-14(22)15(24-2)7-11(19)13(21)6-10-12(20)8-16(25-3)18(23)17(10)19/h7-8,11,13-14,22-23H,4-6,9H2,1-3H3/t11-,13+,14+,19-/m1/s1
InChIKeyVWSCKNPUENSRGE-ADVCWENDSA-N
MW457.31 g/mol
LogP2.41
Rot. Bonds2

About (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol

(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol (PubChem CID 71583128) has the molecular formula C19H24INO4 and a molecular weight of 457.31 g/mol. Its IUPAC name is (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol.

Molecular Properties

Compound Name(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol
PubChem CID71583128
Molecular FormulaC19H24INO4
Molecular Weight457.31 g/mol
Exact Mass457.08
IUPAC Name(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol
SMILESCOC1=C[C@@H]2[C@@H]3Cc4c(I)cc(OC)c(O)c4[C@]2(CCN3C)C[C@@H]1O
InChIInChI=1S/C19H24INO4/c1-21-5-4-19-9-14(22)15(24-2)7-11(19)13(21)6-10-12(20)8-16(25-3)18(23)17(10)19/h7-8,11,13-14,22-23H,4-6,9H2,1-3H3/t11-,13+,14+,19-/m1/s1
InChIKeyVWSCKNPUENSRGE-ADVCWENDSA-N
XLogP2.41
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol with MolForge

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Related Compounds

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
(1S,9S,10S)-4,12-dimethoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 126538548
(1R)-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 59245056
(1R,9R,10R)-13-amino-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 21456199
(1R,9S,10S,13S)-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082035
(1R,9S,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082011
(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 72710097
(1R,9S,10S,13S)-6-chloro-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-3,13-diol
CID 71583236
(1S,9R,10S)-3-hydroxy-6-[(1S,9R,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 25150789
(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 72710098
(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173
6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 71495911

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol?
The IUPAC name of (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol (CID 71583128) is (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol.
What is the SMILES notation for (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol?
The canonical SMILES for (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol is COC1=C[C@@H]2[C@@H]3Cc4c(I)cc(OC)c(O)c4[C@]2(CCN3C)C[C@@H]1O.
What is the InChIKey of (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol?
The InChIKey is VWSCKNPUENSRGE-ADVCWENDSA-N. The full InChI is InChI=1S/C19H24INO4/c1-21-5-4-19-9-14(22)15(24-2)7-11(19)13(21)6-10-12(20)8-16(25-3)18(23)17(10)19/h7-8,11,13-14,22-23H,4-6,9H2,1-3H3/t11-,13+,14+,19-/m1/s1.
What are the key properties of (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol?
(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol has a molecular weight of 457.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol is sourced from PubChem (CID 71583128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).