bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate

C48H74O4 — CID 118984403

IUPACbis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
SMILESCC(C)C1CC[C@H]2C(CC[C@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)CC6CC[C@@H]45)CCC[C@]23C)C1
InChIInChI=1S/C48H74O4/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/h9-10,13-14,31-36,39-42H,11-12,15-30H2,1-8H3/t33?,34?,35?,36?,39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyVLSXLXWSXZUGFV-VAFYREIDSA-N
MW715.12 g/mol
LogP12.59
Rot. Bonds8

About bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate

bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 118984403) has the molecular formula C48H74O4 and a molecular weight of 715.12 g/mol. Its IUPAC name is bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
PubChem CID118984403
Molecular FormulaC48H74O4
Molecular Weight715.12 g/mol
Exact Mass714.56
IUPAC Namebis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
SMILESCC(C)C1CC[C@H]2C(CC[C@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)CC6CC[C@@H]45)CCC[C@]23C)C1
InChIInChI=1S/C48H74O4/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/h9-10,13-14,31-36,39-42H,11-12,15-30H2,1-8H3/t33?,34?,35?,36?,39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyVLSXLXWSXZUGFV-VAFYREIDSA-N
XLogP12.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.12
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate (CID 118984403) is bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate is CC(C)C1CC[C@H]2C(CC[C@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)CC6CC[C@@H]45)CCC[C@]23C)C1.
What is the InChIKey of bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
The InChIKey is VLSXLXWSXZUGFV-VAFYREIDSA-N. The full InChI is InChI=1S/C48H74O4/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/h9-10,13-14,31-36,39-42H,11-12,15-30H2,1-8H3/t33?,34?,35?,36?,39-,40-,41-,42-,45-,46-,47+,48+/m0/s1.
What are the key properties of bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?
bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 715.12 g/mol, XLogP of 12.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 118984403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).