(1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol

C20H25NO4 — CID 146363394

IUPAC(1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCO)CC2CC3[C@H]1C5
InChIInChI=1S/C20H25NO4/c1-21-5-4-19-13-9-12-10-20(12,24-7-6-22)18(19)25-17-15(23)3-2-11(16(17)19)8-14(13)21/h2-3,12-14,18,22-23H,4-10H2,1H3/t12?,13?,14-,18-,19+,20+/m1/s1
InChIKeyUPYVTJAIBBMZPW-OIEHKETJSA-N
MW343.42 g/mol
LogP1.44
Rot. Bonds3

About (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol

(1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol (PubChem CID 146363394) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol.

Molecular Properties

Compound Name(1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol
PubChem CID146363394
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCO)CC2CC3[C@H]1C5
InChIInChI=1S/C20H25NO4/c1-21-5-4-19-13-9-12-10-20(12,24-7-6-22)18(19)25-17-15(23)3-2-11(16(17)19)8-14(13)21/h2-3,12-14,18,22-23H,4-10H2,1H3/t12?,13?,14-,18-,19+,20+/m1/s1
InChIKeyUPYVTJAIBBMZPW-OIEHKETJSA-N
XLogP1.44
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol with MolForge

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Related Compounds

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CID 161353019
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
(4R,4aR,7aR,12bS)-9-hydroxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13020741
(4R,4aR,7E,12bS)-7-hydroxyimino-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 177411182
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(4S,4aR,6R,7aR,12bS)-9-hydroxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15970301
6-hexanoyl-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13065595
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol?
The IUPAC name of (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol (CID 146363394) is (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol.
What is the SMILES notation for (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol?
The canonical SMILES for (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCO)CC2CC3[C@H]1C5.
What is the InChIKey of (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol?
The InChIKey is UPYVTJAIBBMZPW-OIEHKETJSA-N. The full InChI is InChI=1S/C20H25NO4/c1-21-5-4-19-13-9-12-10-20(12,24-7-6-22)18(19)25-17-15(23)3-2-11(16(17)19)8-14(13)21/h2-3,12-14,18,22-23H,4-10H2,1H3/t12?,13?,14-,18-,19+,20+/m1/s1.
What are the key properties of (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol?
(1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol has a molecular weight of 343.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13R,14S)-14-(2-hydroxyethoxy)-4-methyl-12-oxa-4-azahexacyclo[9.7.1.01,13.05,18.07,19.014,16]nonadeca-7(19),8,10-trien-10-ol is sourced from PubChem (CID 146363394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).