bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate

C48H66O4 — CID 67877450

IUPACbis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
SMILESCC(C)C1=CC2=CC[C@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)=CC6=CC[C@@H]45)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C48H66O4/c1-31(2)33-15-19-39-35(27-33)17-21-41-45(5,23-11-25-47(39,41)7)29-51-43(49)37-13-9-10-14-38(37)44(50)52-30-46(6)24-12-26-48(8)40-20-16-34(32(3)4)28-36(40)18-22-42(46)48/h9-10,13-14,17-18,27-28,31-32,39-42H,11-12,15-16,19-26,29-30H2,1-8H3/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyPGDHVXQUUDBRFD-PXRJHXIUSA-N
MW707.05 g/mol
LogP12.27
Rot. Bonds8

About bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate

bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 67877450) has the molecular formula C48H66O4 and a molecular weight of 707.05 g/mol. Its IUPAC name is bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID67877450
Molecular FormulaC48H66O4
Molecular Weight707.05 g/mol
Exact Mass706.50
IUPAC Namebis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
SMILESCC(C)C1=CC2=CC[C@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)=CC6=CC[C@@H]45)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C48H66O4/c1-31(2)33-15-19-39-35(27-33)17-21-41-45(5,23-11-25-47(39,41)7)29-51-43(49)37-13-9-10-14-38(37)44(50)52-30-46(6)24-12-26-48(8)40-20-16-34(32(3)4)28-36(40)18-22-42(46)48/h9-10,13-14,17-18,27-28,31-32,39-42H,11-12,15-16,19-26,29-30H2,1-8H3/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyPGDHVXQUUDBRFD-PXRJHXIUSA-N
XLogP12.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.05
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate 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 bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate (CID 67877450) is bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate is CC(C)C1=CC2=CC[C@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)=CC6=CC[C@@H]45)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is PGDHVXQUUDBRFD-PXRJHXIUSA-N. The full InChI is InChI=1S/C48H66O4/c1-31(2)33-15-19-39-35(27-33)17-21-41-45(5,23-11-25-47(39,41)7)29-51-43(49)37-13-9-10-14-38(37)44(50)52-30-46(6)24-12-26-48(8)40-20-16-34(32(3)4)28-36(40)18-22-42(46)48/h9-10,13-14,17-18,27-28,31-32,39-42H,11-12,15-16,19-26,29-30H2,1-8H3/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1.
What are the key properties of bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 707.05 g/mol, XLogP of 12.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 67877450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).