(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate

C35H38Br2O5 — CID 24995479

IUPAC(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate
SMILESCC1=C2C(=CC=C3C2(C)CCC2(C)C4C(Br)C(C)C(=O)C(O)C4(C)CCC32C)C=C(OC(=O)c2ccc(Br)cc2)C1=O
InChIInChI=1S/C35H38Br2O5/c1-18-25-21(17-23(27(18)38)42-31(41)20-7-10-22(36)11-8-20)9-12-24-32(25,3)13-16-35(6)29-26(37)19(2)28(39)30(40)33(29,4)14-15-34(24,35)5/h7-12,17,19,26,29-30,40H,13-16H2,1-6H3
InChIKeyGFJCUTGYKFGMKY-UHFFFAOYSA-N
MW698.49 g/mol
LogP7.83
Rot. Bonds2

About (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate

(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate (PubChem CID 24995479) has the molecular formula C35H38Br2O5 and a molecular weight of 698.49 g/mol. Its IUPAC name is (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate
PubChem CID24995479
Molecular FormulaC35H38Br2O5
Molecular Weight698.49 g/mol
Exact Mass696.11
IUPAC Name(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate
SMILESCC1=C2C(=CC=C3C2(C)CCC2(C)C4C(Br)C(C)C(=O)C(O)C4(C)CCC32C)C=C(OC(=O)c2ccc(Br)cc2)C1=O
InChIInChI=1S/C35H38Br2O5/c1-18-25-21(17-23(27(18)38)42-31(41)20-7-10-22(36)11-8-20)9-12-24-32(25,3)13-16-35(6)29-26(37)19(2)28(39)30(40)33(29,4)14-15-34(24,35)5/h7-12,17,19,26,29-30,40H,13-16H2,1-6H3
InChIKeyGFJCUTGYKFGMKY-UHFFFAOYSA-N
XLogP7.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.49
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate?
The IUPAC name of (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate (CID 24995479) is (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate.
What is the SMILES notation for (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate?
The canonical SMILES for (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate is CC1=C2C(=CC=C3C2(C)CCC2(C)C4C(Br)C(C)C(=O)C(O)C4(C)CCC32C)C=C(OC(=O)c2ccc(Br)cc2)C1=O.
What is the InChIKey of (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate?
The InChIKey is GFJCUTGYKFGMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Br2O5/c1-18-25-21(17-23(27(18)38)42-31(41)20-7-10-22(36)11-8-20)9-12-24-32(25,3)13-16-35(6)29-26(37)19(2)28(39)30(40)33(29,4)14-15-34(24,35)5/h7-12,17,19,26,29-30,40H,13-16H2,1-6H3.
What are the key properties of (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate?
(12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate has a molecular weight of 698.49 g/mol, XLogP of 7.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-bromo-9-hydroxy-1,6a,6b,8a,11,14a-hexamethyl-2,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicen-3-yl) 4-bromobenzoate is sourced from PubChem (CID 24995479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).