(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one

C17H21NO4 — CID 91552066

IUPAC(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
SMILESCN1CC[C@]23C(=O)C(O)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C17H21NO4/c1-18-7-6-16-12-9-11(19)3-2-10(12)8-14(18)17(16,22)5-4-13(20)15(16)21/h2-3,9,13-14,19-20,22H,4-8H2,1H3/t13?,14-,16+,17-/m1/s1
InChIKeyGYKLXTMIJLGQTI-IIYZTLLPSA-N
MW303.36 g/mol
LogP0.35
Rot. Bonds

About (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one

(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one (PubChem CID 91552066) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one.

Molecular Properties

Compound Name(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
PubChem CID91552066
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
SMILESCN1CC[C@]23C(=O)C(O)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C17H21NO4/c1-18-7-6-16-12-9-11(19)3-2-10(12)8-14(18)17(16,22)5-4-13(20)15(16)21/h2-3,9,13-14,19-20,22H,4-8H2,1H3/t13?,14-,16+,17-/m1/s1
InChIKeyGYKLXTMIJLGQTI-IIYZTLLPSA-N
XLogP0.35
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one with MolForge

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Related Compounds

(1R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679099
(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 121389032
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-4,21-dimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262253
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
N-[(1R,9R,10S,12S)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77105746
(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-12-(2-oxo-2-piperidin-1-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90256145
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(9R)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 166025257
5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide
CID 146601271
(1R,14S,15S)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-6,14,20-triol;hydrochloride
CID 71503289
(1S,9R,10S,12R)-N-[(2,4-dichlorophenyl)methyl]-4,10-dihydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 122699192
(1R,9S,10S,13S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 162462697

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
The IUPAC name of (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one (CID 91552066) is (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one.
What is the SMILES notation for (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
The canonical SMILES for (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one is CN1CC[C@]23C(=O)C(O)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
The InChIKey is GYKLXTMIJLGQTI-IIYZTLLPSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18-7-6-16-12-9-11(19)3-2-10(12)8-14(18)17(16,22)5-4-13(20)15(16)21/h2-3,9,13-14,19-20,22H,4-8H2,1H3/t13?,14-,16+,17-/m1/s1.
What are the key properties of (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one?
(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one has a molecular weight of 303.36 g/mol, XLogP of 0.35, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one is sourced from PubChem (CID 91552066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).