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

C20H29NO3 — CID 24762911

IUPAC(1S,3E,5S,10R)-1,5-dihydroxy-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(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)NC3=O
InChIInChI=1S/C20H29NO3/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(24,21-18(16)23)11-13(2)10-15(22)9-12/h10,14-15,22,24H,1,5-9,11H2,2-4H3,(H,21,23)/b13-10+/t14-,15+,20+/m1/s1
InChIKeyVUHHBGBYIFFAAI-XBKCGROWSA-N
MW331.46 g/mol
LogP2.97
Rot. Bonds

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

(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (PubChem CID 24762911) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
PubChem CID24762911
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1S,3E,5S,10R)-1,5-dihydroxy-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(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)NC3=O
InChIInChI=1S/C20H29NO3/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(24,21-18(16)23)11-13(2)10-15(22)9-12/h10,14-15,22,24H,1,5-9,11H2,2-4H3,(H,21,23)/b13-10+/t14-,15+,20+/m1/s1
InChIKeyVUHHBGBYIFFAAI-XBKCGROWSA-N
XLogP2.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The IUPAC name of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one (CID 24762911) is (1S,3E,5S,10R)-1,5-dihydroxy-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 (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1S,3E,5S,10R)-1,5-dihydroxy-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(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)NC3=O.
What is the InChIKey of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
The InChIKey is VUHHBGBYIFFAAI-XBKCGROWSA-N. The full InChI is InChI=1S/C20H29NO3/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(24,21-18(16)23)11-13(2)10-15(22)9-12/h10,14-15,22,24H,1,5-9,11H2,2-4H3,(H,21,23)/b13-10+/t14-,15+,20+/m1/s1.
What are the key properties of (1S,3E,5S,10R)-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one?
(1S,3E,5S,10R)-1,5-dihydroxy-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 331.46 g/mol, XLogP of 2.97, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5S,10R)-1,5-dihydroxy-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 24762911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).