(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

C18H23NO3 — CID 91122817

IUPAC(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
SMILESCOc1cc2c(c3c1O3)C[C@@H]1[C@@H]3CC[C@H](O)C[C@]23CCN1C
InChIInChI=1S/C18H23NO3/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/h8,10,12,14,20H,3-7,9H2,1-2H3/t10-,12-,14+,18-/m0/s1
InChIKeyOYJXACJLYYMJEI-XFFUPTALSA-N
MW301.39 g/mol
LogP2.46
Rot. Bonds1

About (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

(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 (PubChem CID 91122817) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91122817
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(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
SMILESCOc1cc2c(c3c1O3)C[C@@H]1[C@@H]3CC[C@H](O)C[C@]23CCN1C
InChIInChI=1S/C18H23NO3/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/h8,10,12,14,20H,3-7,9H2,1-2H3/t10-,12-,14+,18-/m0/s1
InChIKeyOYJXACJLYYMJEI-XFFUPTALSA-N
XLogP2.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,9S,10S,13S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 162462697
(1R,9S,10R)-4,5-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 11415799
N-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]oxane-4-carboxamide
CID 169208808
(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
[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate
CID 68667068
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(c3c1O3)C[C@@H]1[C@@H]3CC[C@H](O)C[C@]23CCN1C.
What is the InChIKey of (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?
The InChIKey is OYJXACJLYYMJEI-XFFUPTALSA-N. The full InChI is InChI=1S/C18H23NO3/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/h8,10,12,14,20H,3-7,9H2,1-2H3/t10-,12-,14+,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 301.39 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91122817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).