(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

C19H25NO3 — CID 146030829

IUPAC(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
SMILESCOc1cc(C)c2c3c1O[C@@H]1CC(O)C=CC31CCN(C)[C@H]2C
InChIInChI=1S/C19H25NO3/c1-11-9-14(22-4)18-17-16(11)12(2)20(3)8-7-19(17)6-5-13(21)10-15(19)23-18/h5-6,9,12-13,15,21H,7-8,10H2,1-4H3/t12-,13?,15+,19?/m0/s1
InChIKeyDEXUFGMDMWEEFM-MBRDSATJSA-N
MW315.41 g/mol
LogP2.72
Rot. Bonds1

About (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

(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 (PubChem CID 146030829) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146030829
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(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
SMILESCOc1cc(C)c2c3c1O[C@@H]1CC(O)C=CC31CCN(C)[C@H]2C
InChIInChI=1S/C19H25NO3/c1-11-9-14(22-4)18-17-16(11)12(2)20(3)8-7-19(17)6-5-13(21)10-15(19)23-18/h5-6,9,12-13,15,21H,7-8,10H2,1-4H3/t12-,13?,15+,19?/m0/s1
InChIKeyDEXUFGMDMWEEFM-MBRDSATJSA-N
XLogP2.72
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
CID 159072270
CID 159072270
(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
CID 71215713
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,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
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
(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)-9-methoxy-4,7,14-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene
CID 58872807
(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
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4λ4-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163865814
4-benzyl-8-methoxy-4,6-dimethyl-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8,14-tetraen-13-ol
CID 71210881
(14S)-9-methoxy-4,7-dimethyl-4-prop-2-enyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C)c2c3c1O[C@@H]1CC(O)C=CC31CCN(C)[C@H]2C.
What is the InChIKey of (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?
The InChIKey is DEXUFGMDMWEEFM-MBRDSATJSA-N. The full InChI is InChI=1S/C19H25NO3/c1-11-9-14(22-4)18-17-16(11)12(2)20(3)8-7-19(17)6-5-13(21)10-15(19)23-18/h5-6,9,12-13,15,21H,7-8,10H2,1-4H3/t12-,13?,15+,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146030829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).