1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate

C48H70O4 — CID 124936804

About 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate

1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate (PubChem CID 124936804) has the molecular formula C48H70O4 and a molecular weight of 711.08 g/mol. Its IUPAC name is 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
• PubChem CID: 124936804
• Molecular Formula: C48H70O4
• Molecular Weight: 711.08 g/mol
• Exact Mass: 710.53
• IUPAC Name: 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
• SMILES: CC(C)C1C=C2CC[C@@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@@]5(C)[C@@H]6CC[C@H](C(C)C)C=C6CC[C@H]45)CCC[C@]3(C)[C@@H]2CC1
• InChI: InChI=1S/C48H70O4/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/h9-10,13-14,27-28,31-34,39-42H,11-12,15-26,29-30H2,1-8H3/t33-,34?,39+,40+,41+,42+,45-,46-,47-,48+/m0/s1
• InChIKey: XWLUOSGZFMLRHF-DKYYTJAJSA-N
• XLogP: 12.43
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.08
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?

The IUPAC name of 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate (CID 124936804) is 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate.

What is the SMILES notation for 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?

The canonical SMILES for 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate is CC(C)C1C=C2CC[C@@H]3[C@](C)(COC(=O)c4ccccc4C(=O)OC[C@]4(C)CCC[C@@]5(C)[C@@H]6CC[C@H](C(C)C)C=C6CC[C@H]45)CCC[C@]3(C)[C@@H]2CC1.

What is the InChIKey of 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?

The InChIKey is XWLUOSGZFMLRHF-DKYYTJAJSA-N. The full InChI is InChI=1S/C48H70O4/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/h9-10,13-14,27-28,31-34,39-42H,11-12,15-26,29-30H2,1-8H3/t33-,34?,39+,40+,41+,42+,45-,46-,47-,48+/m0/s1.

What are the key properties of 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate?

1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate has a molecular weight of 711.08 g/mol, XLogP of 12.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 124936804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).