(1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one

C26H24BrN3O3 — CID 139555094

IUPAC(1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one
SMILESC=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C26H24BrN3O3/c1-14-22(31)8-7-18-19-9-10-25(33)13-26(19,24(32)15(25)2)20(23(14)18)11-30-12-21(28-29-30)16-3-5-17(27)6-4-16/h3-8,12,19-20,31,33H,2,9-11,13H2,1H3/t19-,20-,25-,26+/m0/s1
InChIKeyPDKKMCGJMNHUSP-WJQBNGMASA-N
MW506.40 g/mol
LogP4.64
Rot. Bonds3

About (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one

(1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one (PubChem CID 139555094) has the molecular formula C26H24BrN3O3 and a molecular weight of 506.40 g/mol. Its IUPAC name is (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one.

Molecular Properties

Compound Name(1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one
PubChem CID139555094
Molecular FormulaC26H24BrN3O3
Molecular Weight506.40 g/mol
Exact Mass505.10
IUPAC Name(1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one
SMILESC=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(Br)cc2)nn1
InChIInChI=1S/C26H24BrN3O3/c1-14-22(31)8-7-18-19-9-10-25(33)13-26(19,24(32)15(25)2)20(23(14)18)11-30-12-21(28-29-30)16-3-5-17(27)6-4-16/h3-8,12,19-20,31,33H,2,9-11,13H2,1H3/t19-,20-,25-,26+/m0/s1
InChIKeyPDKKMCGJMNHUSP-WJQBNGMASA-N
XLogP4.64
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one?
The IUPAC name of (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one (CID 139555094) is (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one.
What is the SMILES notation for (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one?
The canonical SMILES for (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one is C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(Br)cc2)nn1.
What is the InChIKey of (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one?
The InChIKey is PDKKMCGJMNHUSP-WJQBNGMASA-N. The full InChI is InChI=1S/C26H24BrN3O3/c1-14-22(31)8-7-18-19-9-10-25(33)13-26(19,24(32)15(25)2)20(23(14)18)11-30-12-21(28-29-30)16-3-5-17(27)6-4-16/h3-8,12,19-20,31,33H,2,9-11,13H2,1H3/t19-,20-,25-,26+/m0/s1.
What are the key properties of (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one?
(1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one has a molecular weight of 506.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,12S)-2-[[4-(4-bromophenyl)triazol-1-yl]methyl]-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-trien-14-one is sourced from PubChem (CID 139555094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).