(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol

C20H21NO3 — CID 135199896

IUPAC(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
SMILESC=CCN1[C@H]2[C@@H]3C=C[C@H](O)[C@@H]4Oc5c(OC)ccc6c5[C@]34CC21C6
InChIInChI=1S/C20H21NO3/c1-3-8-21-17-12-5-6-13(22)18-20(12)10-19(17,21)9-11-4-7-14(23-2)16(24-18)15(11)20/h3-7,12-13,17-18,22H,1,8-10H2,2H3/t12-,13-,17-,18-,19?,20-,21?/m0/s1
InChIKeySZBIAPOIVWHDRK-SNAMHQEHSA-N
MW323.39 g/mol
LogP1.81
Rot. Bonds3

About (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol

(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol (PubChem CID 135199896) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol.

Molecular Properties

Compound Name(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
PubChem CID135199896
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
SMILESC=CCN1[C@H]2[C@@H]3C=C[C@H](O)[C@@H]4Oc5c(OC)ccc6c5[C@]34CC21C6
InChIInChI=1S/C20H21NO3/c1-3-8-21-17-12-5-6-13(22)18-20(12)10-19(17,21)9-11-4-7-14(23-2)16(24-18)15(11)20/h3-7,12-13,17-18,22H,1,8-10H2,2H3/t12-,13-,17-,18-,19?,20-,21?/m0/s1
InChIKeySZBIAPOIVWHDRK-SNAMHQEHSA-N
XLogP1.81
TPSA41.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.81
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 (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
(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
(4R,4aR,12bS)-4,13,13-trideuterio-9-methoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666785
(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10067045
7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 14357532
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
(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
(1S,6R,14R)-9-methoxy-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-3,8,10,12(19)-tetraen-5-ol
CID 146488110
(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;2-hydroxybenzoic acid
CID 68657332
(4R,4aR,12bS)-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666562
9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 77165628

Frequently Asked Questions

What is the IUPAC name of (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol?
The IUPAC name of (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol (CID 135199896) is (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol.
What is the SMILES notation for (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol?
The canonical SMILES for (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol is C=CCN1[C@H]2[C@@H]3C=C[C@H](O)[C@@H]4Oc5c(OC)ccc6c5[C@]34CC21C6.
What is the InChIKey of (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol?
The InChIKey is SZBIAPOIVWHDRK-SNAMHQEHSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-8-21-17-12-5-6-13(22)18-20(12)10-19(17,21)9-11-4-7-14(23-2)16(24-18)15(11)20/h3-7,12-13,17-18,22H,1,8-10H2,2H3/t12-,13-,17-,18-,19?,20-,21?/m0/s1.
What are the key properties of (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol?
(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol has a molecular weight of 323.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol is sourced from PubChem (CID 135199896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).