(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one

C20H24NO4+ — CID 87720913

IUPAC(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
SMILESC=CC[N+]1(C)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1c3cc(O)c2c1O2
InChIInChI=1S/C20H23NO4/c1-3-7-21(2)8-6-19-11-12(22)4-5-20(19,24)16(21)9-13-14(19)10-15(23)18-17(13)25-18/h3,10,16,24H,1,4-9,11H2,2H3/p+1/t16-,19-,20-,21?/m1/s1
InChIKeyBDBOHRNIXOROIU-SMWDVYHTSA-O
MW342.42 g/mol
LogP2.18
Rot. Bonds2

About (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one

(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one (PubChem CID 87720913) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one.

Molecular Properties

Compound Name(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
PubChem CID87720913
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
SMILESC=CC[N+]1(C)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1c3cc(O)c2c1O2
InChIInChI=1S/C20H23NO4/c1-3-7-21(2)8-6-19-11-12(22)4-5-20(19,24)16(21)9-13-14(19)10-15(23)18-17(13)25-18/h3,10,16,24H,1,4-9,11H2,2H3/p+1/t16-,19-,20-,21?/m1/s1
InChIKeyBDBOHRNIXOROIU-SMWDVYHTSA-O
XLogP2.18
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
CID 89253290
(3R,4S,4aS,12bR)-4a,11-dihydroxy-3-methyl-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50915621
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
CID 157269168
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,11-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380428
(4R,4aS,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-methylidene-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-N-[2-(4-phenylphenyl)ethyl]-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10S)-3,10-dihydroxy-17-methyl-13-oxo-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptachloride
CID 159818775
(1R,9R,10S)-13-hydrazinylidene-3,10-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123628987
(1S,9S,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 6916444
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 5493349
(7R,12bR)-3-methyl-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 163824572
(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 175001767

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
The IUPAC name of (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one (CID 87720913) is (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one.
What is the SMILES notation for (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
The canonical SMILES for (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one is C=CC[N+]1(C)CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1c3cc(O)c2c1O2.
What is the InChIKey of (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
The InChIKey is BDBOHRNIXOROIU-SMWDVYHTSA-O. The full InChI is InChI=1S/C20H23NO4/c1-3-7-21(2)8-6-19-11-12(22)4-5-20(19,24)16(21)9-13-14(19)10-15(23)18-17(13)25-18/h3,10,16,24H,1,4-9,11H2,2H3/p+1/t16-,19-,20-,21?/m1/s1.
What are the key properties of (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one has a molecular weight of 342.42 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one is sourced from PubChem (CID 87720913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).