(1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one

C17H25NO2 — CID 118701391

IUPAC(1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one
SMILESCC1=CC(=O)[C@]23C[C@@H]4CN(C)CC[C@@H]4C2C(O)C[C@@H]3C1
InChIInChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14?,16?,17-/m1/s1
InChIKeyADRPSBGLUHNVOU-AUYMSZSFSA-N
MW275.39 g/mol
LogP1.86
Rot. Bonds

About (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one

(1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one (PubChem CID 118701391) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one.

Molecular Properties

Compound Name(1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one
PubChem CID118701391
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one
SMILESCC1=CC(=O)[C@]23C[C@@H]4CN(C)CC[C@@H]4C2C(O)C[C@@H]3C1
InChIInChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14?,16?,17-/m1/s1
InChIKeyADRPSBGLUHNVOU-AUYMSZSFSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
The IUPAC name of (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one (CID 118701391) is (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one.
What is the SMILES notation for (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
The canonical SMILES for (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one is CC1=CC(=O)[C@]23C[C@@H]4CN(C)CC[C@@H]4C2C(O)C[C@@H]3C1.
What is the InChIKey of (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
The InChIKey is ADRPSBGLUHNVOU-AUYMSZSFSA-N. The full InChI is InChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14?,16?,17-/m1/s1.
What are the key properties of (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
(1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one has a molecular weight of 275.39 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8S,10S,12S)-10-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one is sourced from PubChem (CID 118701391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).