(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C19H23NO3 — CID 154330786

IUPAC(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESC=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c3ccc(O)c1O
InChIInChI=1S/C19H23NO3/c1-2-8-20-9-7-19-11-12(21)3-4-15(19)16(20)10-13-14(19)5-6-17(22)18(13)23/h2,5-6,15-16,22-23H,1,3-4,7-11H2/t15-,16+,19+/m0/s1
InChIKeySWINXZHTABEZPR-FRQCXROJSA-N
MW313.40 g/mol
LogP2.52
Rot. Bonds2

About (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 154330786) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID154330786
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESC=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c3ccc(O)c1O
InChIInChI=1S/C19H23NO3/c1-2-8-20-9-7-19-11-12(21)3-4-15(19)16(20)10-13-14(19)5-6-17(22)18(13)23/h2,5-6,15-16,22-23H,1,3-4,7-11H2/t15-,16+,19+/m0/s1
InChIKeySWINXZHTABEZPR-FRQCXROJSA-N
XLogP2.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
17-(cyclopropylmethyl)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 161413881
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063
(9R,10R)-4-hydroxy-17-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 134490341
(1S,9R,10R)-17-ethyl-6-hydroxy-4-(1-methoxy-1-phenylpropan-2-yl)oxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 91511086
(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357634
(2R,3S)-2,3-dihydroxybutanedioic acid;(1S,9S,10S)-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6604125
(4S,7aS,12bR)-7-fluoro-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 138719855
(1S,9R,10R)-17-(cyclobutylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 14698124
methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate
CID 157414906
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 154330786) is (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1c3ccc(O)c1O.
What is the InChIKey of (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is SWINXZHTABEZPR-FRQCXROJSA-N. The full InChI is InChI=1S/C19H23NO3/c1-2-8-20-9-7-19-11-12(21)3-4-15(19)16(20)10-13-14(19)5-6-17(22)18(13)23/h2,5-6,15-16,22-23H,1,3-4,7-11H2/t15-,16+,19+/m0/s1.
What are the key properties of (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 313.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-5,6-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 154330786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).