[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone

C39H49NO3 — CID 6725420

IUPAC[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
SMILESCCCN(C)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C
InChIInChI=1S/C39H49NO3/c1-5-24-40(4)27-39(43)23-21-36-34-20-14-29(25-33(41)19-13-28(2)10-9-22-38(36,39)3)26-35(34)37(42)32-17-15-31(16-18-32)30-11-7-6-8-12-30/h6-8,10-12,14-18,20,26,33,36,41,43H,5,9,13,19,21-25,27H2,1-4H3/t33-,36-,38-,39+/m0/s1
InChIKeyIBCNHDBSQXZSLF-CRTKTLQZSA-N
MW579.83 g/mol
LogP7.96
Rot. Bonds7

About [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone

[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone (PubChem CID 6725420) has the molecular formula C39H49NO3 and a molecular weight of 579.83 g/mol. Its IUPAC name is [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
PubChem CID6725420
Molecular FormulaC39H49NO3
Molecular Weight579.83 g/mol
Exact Mass579.37
IUPAC Name[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
SMILESCCCN(C)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C
InChIInChI=1S/C39H49NO3/c1-5-24-40(4)27-39(43)23-21-36-34-20-14-29(25-33(41)19-13-28(2)10-9-22-38(36,39)3)26-35(34)37(42)32-17-15-31(16-18-32)30-11-7-6-8-12-30/h6-8,10-12,14-18,20,26,33,36,41,43H,5,9,13,19,21-25,27H2,1-4H3/t33-,36-,38-,39+/m0/s1
InChIKeyIBCNHDBSQXZSLF-CRTKTLQZSA-N
XLogP7.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
The IUPAC name of [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone (CID 6725420) is [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone is CCCN(C)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C.
What is the InChIKey of [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
The InChIKey is IBCNHDBSQXZSLF-CRTKTLQZSA-N. The full InChI is InChI=1S/C39H49NO3/c1-5-24-40(4)27-39(43)23-21-36-34-20-14-29(25-33(41)19-13-28(2)10-9-22-38(36,39)3)26-35(34)37(42)32-17-15-31(16-18-32)30-11-7-6-8-12-30/h6-8,10-12,14-18,20,26,33,36,41,43H,5,9,13,19,21-25,27H2,1-4H3/t33-,36-,38-,39+/m0/s1.
What are the key properties of [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone?
[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone has a molecular weight of 579.83 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 6725420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).