1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone

C18H27NO3 — CID 162866486

IUPAC1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone
SMILESCC(=O)C1=C2[C@@H]3C[C@@H](O)[C@H]4CCCN(CC1)[C@]24C[C@H](C)[C@H]3O
InChIInChI=1S/C18H27NO3/c1-10-9-18-14-4-3-6-19(18)7-5-12(11(2)20)16(18)13(17(10)22)8-15(14)21/h10,13-15,17,21-22H,3-9H2,1-2H3/t10-,13-,14+,15+,17+,18-/m0/s1
InChIKeyBUSXDCQPRDUONH-FJPIFFLYSA-N
MW305.42 g/mol
LogP1.51
Rot. Bonds1

About 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone

1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone (PubChem CID 162866486) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone
PubChem CID162866486
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone
SMILESCC(=O)C1=C2[C@@H]3C[C@@H](O)[C@H]4CCCN(CC1)[C@]24C[C@H](C)[C@H]3O
InChIInChI=1S/C18H27NO3/c1-10-9-18-14-4-3-6-19(18)7-5-12(11(2)20)16(18)13(17(10)22)8-15(14)21/h10,13-15,17,21-22H,3-9H2,1-2H3/t10-,13-,14+,15+,17+,18-/m0/s1
InChIKeyBUSXDCQPRDUONH-FJPIFFLYSA-N
XLogP1.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone with MolForge

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Related Compounds

(7S,8R,10S,12S,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-11(15)-ene-10-carboxylic acid
CID 101476302
methyl 8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
CID 4868248
(1R,10S,11S,12S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-ene-11,12-diol
CID 24941862
[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
CID 22525096
(14-acetyloxy-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
CID 162921888
15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,12-diol
CID 14589221
(1R,2R,10S,11S,12S,13R,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,12-diol
CID 14589222
[(1S,2R,10R,13R,14S,15R)-15-methyl-11-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-14-yl] acetate
CID 162942299
[(1R,2R,10S,11S,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
CID 162954460
(2S)-3-hydroxy-2-methylpiperidine-1-carboxylic acid
CID 67727161
(1R,2R,3S,10S,13R,15R)-3-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
CID 21457278
cyclobutyl-(3-hydroxy-2-methylpiperidin-1-yl)methanone
CID 127015560

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone?
The IUPAC name of 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone (CID 162866486) is 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone?
The canonical SMILES for 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone is CC(=O)C1=C2[C@@H]3C[C@@H](O)[C@H]4CCCN(CC1)[C@]24C[C@H](C)[C@H]3O.
What is the InChIKey of 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone?
The InChIKey is BUSXDCQPRDUONH-FJPIFFLYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-10-9-18-14-4-3-6-19(18)7-5-12(11(2)20)16(18)13(17(10)22)8-15(14)21/h10,13-15,17,21-22H,3-9H2,1-2H3/t10-,13-,14+,15+,17+,18-/m0/s1.
What are the key properties of 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone?
1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone has a molecular weight of 305.42 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,10S,11R,13S,14R,15S)-11,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-3-yl]ethanone is sourced from PubChem (CID 162866486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).