(3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one

C28H37NO3 — CID 24762909

IUPAC(3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one
SMILESC=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C/[C@@H](O)C1
InChIInChI=1S/C28H37NO3/c1-18-5-8-21-9-12-24-26(28(21,3)4)25(17-19(2)16-23(31)15-18)29(27(24)32)14-13-20-6-10-22(30)11-7-20/h6-7,10-11,16,21,23-24,30-31H,1,5,8-9,12-15,17H2,2-4H3/b19-16+/t21-,23+,24+/m1/s1
InChIKeyUSYVWERWVKDSSW-KXBDFOAZSA-N
MW435.61 g/mol
LogP5.52
Rot. Bonds3

About (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one

(3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one (PubChem CID 24762909) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one.

Molecular Properties

Compound Name(3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one
PubChem CID24762909
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name(3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one
SMILESC=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C/[C@@H](O)C1
InChIInChI=1S/C28H37NO3/c1-18-5-8-21-9-12-24-26(28(21,3)4)25(17-19(2)16-23(31)15-18)29(27(24)32)14-13-20-6-10-22(30)11-7-20/h6-7,10-11,16,21,23-24,30-31H,1,5,8-9,12-15,17H2,2-4H3/b19-16+/t21-,23+,24+/m1/s1
InChIKeyUSYVWERWVKDSSW-KXBDFOAZSA-N
XLogP5.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one?
The IUPAC name of (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one (CID 24762909) is (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one.
What is the SMILES notation for (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one?
The canonical SMILES for (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one is C=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C/[C@@H](O)C1.
What is the InChIKey of (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one?
The InChIKey is USYVWERWVKDSSW-KXBDFOAZSA-N. The full InChI is InChI=1S/C28H37NO3/c1-18-5-8-21-9-12-24-26(28(21,3)4)25(17-19(2)16-23(31)15-18)29(27(24)32)14-13-20-6-10-22(30)11-7-20/h6-7,10-11,16,21,23-24,30-31H,1,5,8-9,12-15,17H2,2-4H3/b19-16+/t21-,23+,24+/m1/s1.
What are the key properties of (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one?
(3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one has a molecular weight of 435.61 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,10S,13S)-5-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-1(16),3-dien-14-one is sourced from PubChem (CID 24762909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).