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

C44H56O5 — CID 11700299

IUPAC[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate
SMILESCC1(C)[C@H](OC(=O)c2ccccc2)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]2[C@]1(C)CC3
InChIInChI=1S/C44H56O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,33-35H,18-28H2,1-7H3/t33-,34+,35+,40+,41+,42+,43-,44+/m0/s1
InChIKeyPCDFVHKVAZIRJF-MVVCGLKCSA-N
MW664.93 g/mol
LogP10.19
Rot. Bonds5

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

[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate (PubChem CID 11700299) has the molecular formula C44H56O5 and a molecular weight of 664.93 g/mol. Its IUPAC name is [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate
PubChem CID11700299
Molecular FormulaC44H56O5
Molecular Weight664.93 g/mol
Exact Mass664.41
IUPAC Name[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate
SMILESCC1(C)[C@H](OC(=O)c2ccccc2)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]2[C@]1(C)CC3
InChIInChI=1S/C44H56O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,33-35H,18-28H2,1-7H3/t33-,34+,35+,40+,41+,42+,43-,44+/m0/s1
InChIKeyPCDFVHKVAZIRJF-MVVCGLKCSA-N
XLogP10.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate?
The IUPAC name of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate (CID 11700299) is [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate is CC1(C)[C@H](OC(=O)c2ccccc2)CC[C@]2(C)C3=C(C(=O)C[C@@H]12)[C@@]1(C)CC[C@@]2(C)CC[C@@](C)(COC(=O)c4ccccc4)C[C@H]2[C@]1(C)CC3.
What is the InChIKey of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate?
The InChIKey is PCDFVHKVAZIRJF-MVVCGLKCSA-N. The full InChI is InChI=1S/C44H56O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,33-35H,18-28H2,1-7H3/t33-,34+,35+,40+,41+,42+,43-,44+/m0/s1.
What are the key properties of [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate?
[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate has a molecular weight of 664.93 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate is sourced from PubChem (CID 11700299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).