(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

C20H29NO2 — CID 24762910

IUPAC(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)NC3=O)C2(C)C
InChIInChI=1S/C20H29NO2/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(21-19(16)23)11-13(2)10-15(22)9-12/h10,14-15,17,22H,1,5-9,11H2,2-4H3,(H,21,23)/b13-10+/t14-,15+,17-/m1/s1
InChIKeyDZPGQVGXKGIMGH-CZIVKBJPSA-N
MW315.46 g/mol
LogP3.65
Rot. Bonds

About (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one

(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (PubChem CID 24762910) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
PubChem CID24762910
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
SMILESC=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)NC3=O)C2(C)C
InChIInChI=1S/C20H29NO2/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(21-19(16)23)11-13(2)10-15(22)9-12/h10,14-15,17,22H,1,5-9,11H2,2-4H3,(H,21,23)/b13-10+/t14-,15+,17-/m1/s1
InChIKeyDZPGQVGXKGIMGH-CZIVKBJPSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The IUPAC name of (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (CID 24762910) is (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.
What is the SMILES notation for (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)NC3=O)C2(C)C.
What is the InChIKey of (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The InChIKey is DZPGQVGXKGIMGH-CZIVKBJPSA-N. The full InChI is InChI=1S/C20H29NO2/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(21-19(16)23)11-13(2)10-15(22)9-12/h10,14-15,17,22H,1,5-9,11H2,2-4H3,(H,21,23)/b13-10+/t14-,15+,17-/m1/s1.
What are the key properties of (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
(1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one has a molecular weight of 315.46 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,10R)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one is sourced from PubChem (CID 24762910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).