[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate

C39H54O5 — CID 162929088

IUPAC[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate
SMILESCC(=O)OC[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC4=O
InChIInChI=1S/C39H54O5/c1-25(40)43-24-35(4)18-19-36(5)20-21-39(8)32-27(14-17-38(39,7)30(36)23-35)37(6)16-15-31(34(2,3)29(37)22-28(32)41)44-33(42)26-12-10-9-11-13-26/h9-13,29-31H,14-24H2,1-8H3/t29-,30+,31+,35+,36+,37+,38-,39+/m0/s1
InChIKeyGIGNGBXOOGROMH-ZIGIKCIUSA-N
MW602.86 g/mol
LogP8.90
Rot. Bonds4

About [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate

[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate (PubChem CID 162929088) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate
PubChem CID162929088
Molecular FormulaC39H54O5
Molecular Weight602.86 g/mol
Exact Mass602.40
IUPAC Name[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate
SMILESCC(=O)OC[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC4=O
InChIInChI=1S/C39H54O5/c1-25(40)43-24-35(4)18-19-36(5)20-21-39(8)32-27(14-17-38(39,7)30(36)23-35)37(6)16-15-31(34(2,3)29(37)22-28(32)41)44-33(42)26-12-10-9-11-13-26/h9-13,29-31H,14-24H2,1-8H3/t29-,30+,31+,35+,36+,37+,38-,39+/m0/s1
InChIKeyGIGNGBXOOGROMH-ZIGIKCIUSA-N
XLogP8.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate?
The IUPAC name of [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate (CID 162929088) is [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate.
What is the SMILES notation for [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate?
The canonical SMILES for [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate is CC(=O)OC[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC4=O.
What is the InChIKey of [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate?
The InChIKey is GIGNGBXOOGROMH-ZIGIKCIUSA-N. The full InChI is InChI=1S/C39H54O5/c1-25(40)43-24-35(4)18-19-36(5)20-21-39(8)32-27(14-17-38(39,7)30(36)23-35)37(6)16-15-31(34(2,3)29(37)22-28(32)41)44-33(42)26-12-10-9-11-13-26/h9-13,29-31H,14-24H2,1-8H3/t29-,30+,31+,35+,36+,37+,38-,39+/m0/s1.
What are the key properties of [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate?
[(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate has a molecular weight of 602.86 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(acetyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl] benzoate is sourced from PubChem (CID 162929088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).