(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol

C18H21NO3 — CID 90421820

IUPAC(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol
SMILESCOc1cc2c(c3c1O3)C[C@@H]1[C@@H]3C=C[C@H](O)C[C@]23CCN1C
InChIInChI=1S/C18H21NO3/c1-19-6-5-18-9-10(20)3-4-12(18)14(19)7-11-13(18)8-15(21-2)17-16(11)22-17/h3-4,8,10,12,14,20H,5-7,9H2,1-2H3/t10-,12-,14+,18-/m0/s1
InChIKeyWBOZFHKYSMWVDM-XFFUPTALSA-N
MW299.37 g/mol
LogP2.24
Rot. Bonds1

About (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol

(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol (PubChem CID 90421820) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol.

Molecular Properties

Compound Name(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol
PubChem CID90421820
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol
SMILESCOc1cc2c(c3c1O3)C[C@@H]1[C@@H]3C=C[C@H](O)C[C@]23CCN1C
InChIInChI=1S/C18H21NO3/c1-19-6-5-18-9-10(20)3-4-12(18)14(19)7-11-13(18)8-15(21-2)17-16(11)22-17/h3-4,8,10,12,14,20H,5-7,9H2,1-2H3/t10-,12-,14+,18-/m0/s1
InChIKeyWBOZFHKYSMWVDM-XFFUPTALSA-N
XLogP2.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol with MolForge

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Related Compounds

(1S,10R,11R,14S)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-ol
CID 91122817
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 130291521
(1R,5R,13R,14S)-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-ol
CID 135143805
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(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
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;benzoic acid
CID 67579554
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,6-dimethoxybenzoate
CID 10503683
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-11-(18O)oxidanyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 150532798
(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

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol?
The IUPAC name of (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol (CID 90421820) is (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol.
What is the SMILES notation for (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol?
The canonical SMILES for (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol is COc1cc2c(c3c1O3)C[C@@H]1[C@@H]3C=C[C@H](O)C[C@]23CCN1C.
What is the InChIKey of (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol?
The InChIKey is WBOZFHKYSMWVDM-XFFUPTALSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-6-5-18-9-10(20)3-4-12(18)14(19)7-11-13(18)8-15(21-2)17-16(11)22-17/h3-4,8,10,12,14,20H,5-7,9H2,1-2H3/t10-,12-,14+,18-/m0/s1.
What are the key properties of (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol?
(1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol has a molecular weight of 299.37 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11R,14R)-4-methoxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7,12-tetraen-14-ol is sourced from PubChem (CID 90421820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).