(1S,9R,13R)-3,13-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

C21H27N2O3+ — CID 143765078

IUPAC(1S,9R,13R)-3,13-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
SMILESC=CC[N+]1(C)CC[C@]23C[C@@H](O)C=CC2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C21H26N2O3/c1-3-9-23(2)10-8-21-12-14(24)5-7-16(21)17(23)11-13-4-6-15(20(22)26)19(25)18(13)21/h3-7,14,16-17,24H,1,8-12H2,2H3,(H2-,22,25,26)/p+1/t14-,16?,17+,21-,23?/m0/s1
InChIKeyMTHLKARUXKAKSA-FGGXQDOASA-O
MW355.46 g/mol
LogP1.63
Rot. Bonds3

About (1S,9R,13R)-3,13-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

(1S,9R,13R)-3,13-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 (PubChem CID 143765078) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is (1S,9R,13R)-3,13-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.

Molecular Properties

Compound Name(1S,9R,13R)-3,13-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
PubChem CID143765078
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name(1S,9R,13R)-3,13-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
SMILESC=CC[N+]1(C)CC[C@]23C[C@@H](O)C=CC2[C@H]1Cc1ccc(C(N)=O)c(O)c13
InChIInChI=1S/C21H26N2O3/c1-3-9-23(2)10-8-21-12-14(24)5-7-16(21)17(23)11-13-4-6-15(20(22)26)19(25)18(13)21/h3-7,14,16-17,24H,1,8-12H2,2H3,(H2-,22,25,26)/p+1/t14-,16?,17+,21-,23?/m0/s1
InChIKeyMTHLKARUXKAKSA-FGGXQDOASA-O
XLogP1.63
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,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
(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
(4R,4aS,7S,7aR,12bS)-4a,7-dihydroxy-3-methyl-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide;(1S,9R,10R,13R)-3,13-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;(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;(1R,9R,10R)-3-hydroxy-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;heptabromide
CID 158987348
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 118895127
(1S,9S,10R,17R)-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 50917086
(1S,9R,13R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 121296940
(1S,9R,10R)-3,13-dihydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 154429033
(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
CID 174165709
(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
[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]acetyl] 2-aminoacetate
CID 87306419

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-3,13-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?
The IUPAC name of (1S,9R,13R)-3,13-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 143765078) is (1S,9R,13R)-3,13-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.
What is the SMILES notation for (1S,9R,13R)-3,13-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?
The canonical SMILES for (1S,9R,13R)-3,13-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 is C=CC[N+]1(C)CC[C@]23C[C@@H](O)C=CC2[C@H]1Cc1ccc(C(N)=O)c(O)c13.
What is the InChIKey of (1S,9R,13R)-3,13-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?
The InChIKey is MTHLKARUXKAKSA-FGGXQDOASA-O. The full InChI is InChI=1S/C21H26N2O3/c1-3-9-23(2)10-8-21-12-14(24)5-7-16(21)17(23)11-13-4-6-15(20(22)26)19(25)18(13)21/h3-7,14,16-17,24H,1,8-12H2,2H3,(H2-,22,25,26)/p+1/t14-,16?,17+,21-,23?/m0/s1.
What are the key properties of (1S,9R,13R)-3,13-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?
(1S,9R,13R)-3,13-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 has a molecular weight of 355.46 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-3,13-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 is sourced from PubChem (CID 143765078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).