(1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one

C16H23NO3 — CID 102319232

IUPAC(1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one
SMILESC[C@H]1C=C2N3CCC[C@@H]4C(=O)C[C@H]([C@H]1O)[C@]24[C@H](O)CC3
InChIInChI=1S/C16H23NO3/c1-9-7-13-16-10(12(18)8-11(16)15(9)20)3-2-5-17(13)6-4-14(16)19/h7,9-11,14-15,19-20H,2-6,8H2,1H3/t9-,10+,11+,14+,15-,16-/m0/s1
InChIKeyQVBJTJQIFZPKDD-AWCOIDORSA-N
MW277.36 g/mol
LogP0.93
Rot. Bonds

About (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one

(1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one (PubChem CID 102319232) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one.

Molecular Properties

Compound Name(1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one
PubChem CID102319232
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one
SMILESC[C@H]1C=C2N3CCC[C@@H]4C(=O)C[C@H]([C@H]1O)[C@]24[C@H](O)CC3
InChIInChI=1S/C16H23NO3/c1-9-7-13-16-10(12(18)8-11(16)15(9)20)3-2-5-17(13)6-4-14(16)19/h7,9-11,14-15,19-20H,2-6,8H2,1H3/t9-,10+,11+,14+,15-,16-/m0/s1
InChIKeyQVBJTJQIFZPKDD-AWCOIDORSA-N
XLogP0.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one with MolForge

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Related Compounds

5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one
CID 73316640
11,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one
CID 73316638
(1S,2S,4S,5R,6R,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
CID 163195510
(1R,2R,3S,10S,13R,15R)-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 21457278
(1S,2S,10S,13R,14R,15S)-2,14-dihydroxy-15-methyl-6-oxido-6-azoniatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 177478829
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-1-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67225048
2-(8,8a-dimethyl-4-oxo-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 78173225
(15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 171345971
(2R,10S,13S,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 11880717
17-hydroxy-15-methyl-6-azatetracyclo[8.7.0.01,13.06,17]heptadecan-11-one
CID 163056711
1,2,8a-trimethyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
CID 601983
N-[(1R,4S,6R,8R,9R)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-yl]acetamide
CID 163105439

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one?
The IUPAC name of (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one (CID 102319232) is (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one.
What is the SMILES notation for (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one?
The canonical SMILES for (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one is C[C@H]1C=C2N3CCC[C@@H]4C(=O)C[C@H]([C@H]1O)[C@]24[C@H](O)CC3.
What is the InChIKey of (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one?
The InChIKey is QVBJTJQIFZPKDD-AWCOIDORSA-N. The full InChI is InChI=1S/C16H23NO3/c1-9-7-13-16-10(12(18)8-11(16)15(9)20)3-2-5-17(13)6-4-14(16)19/h7,9-11,14-15,19-20H,2-6,8H2,1H3/t9-,10+,11+,14+,15-,16-/m0/s1.
What are the key properties of (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one?
(1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one has a molecular weight of 277.36 g/mol, XLogP of 0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S,9S,16R)-5,16-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one is sourced from PubChem (CID 102319232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).