(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one

C17H18INO4 — CID 11384810

IUPAC(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one
SMILESCOc1cc(I)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2=O
InChIInChI=1S/C17H18INO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h3-4,8-9,12,20H,5-7H2,1-2H3/t9-,12-,17-/m0/s1
InChIKeyWCHFRBKQJIWMIY-OVSFNBESSA-N
MW427.24 g/mol
LogP2.10
Rot. Bonds1

About (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one

(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one (PubChem CID 11384810) has the molecular formula C17H18INO4 and a molecular weight of 427.24 g/mol. Its IUPAC name is (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one.

Molecular Properties

Compound Name(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one
PubChem CID11384810
Molecular FormulaC17H18INO4
Molecular Weight427.24 g/mol
Exact Mass427.03
IUPAC Name(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one
SMILESCOc1cc(I)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2=O
InChIInChI=1S/C17H18INO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h3-4,8-9,12,20H,5-7H2,1-2H3/t9-,12-,17-/m0/s1
InChIKeyWCHFRBKQJIWMIY-OVSFNBESSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
CID 71209874
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(1R,12R,14S)-7-bromo-9-methoxy-4-[3-(4-methylpiperazin-1-yl)propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58645946
(14R)-7-bromo-9-methoxy-4-[2-(methylideneamino)ethyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 163498939
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(1S,12S,14R)-7-bromo-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 11325617
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
(1S,13S,15R)-8-fluoro-10-methoxy-5-methyl-12-oxa-5-azatetracyclo[9.6.1.01,13.07,18]octadeca-7,9,11(18),16-tetraen-15-ol
CID 58966793
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one?
The IUPAC name of (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one (CID 11384810) is (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one.
What is the SMILES notation for (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one?
The canonical SMILES for (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one is COc1cc(I)c2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2=O.
What is the InChIKey of (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one?
The InChIKey is WCHFRBKQJIWMIY-OVSFNBESSA-N. The full InChI is InChI=1S/C17H18INO4/c1-19-6-5-17-4-3-9(20)7-12(17)23-15-11(22-2)8-10(18)13(14(15)17)16(19)21/h3-4,8-9,12,20H,5-7H2,1-2H3/t9-,12-,17-/m0/s1.
What are the key properties of (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one?
(1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one has a molecular weight of 427.24 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-14-hydroxy-7-iodo-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-5-one is sourced from PubChem (CID 11384810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).