methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

C33H50O6 — CID 70684922

IUPACmethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H50O6/c1-19-12-15-33(27(36)38-9)17-16-30(6)21(25(33)32(19,8)37)10-11-24-29(5)18-22(39-20(2)34)26(35)28(3,4)23(29)13-14-31(24,30)7/h10,19,22-25,37H,11-18H2,1-9H3/t19-,22-,23+,24-,25-,29+,30-,31-,32-,33+/m1/s1
InChIKeyWUVTUOJKRIRGOJ-YAEYESHMSA-N
MW542.76 g/mol
LogP6.04
Rot. Bonds2

About methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate (PubChem CID 70684922) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
PubChem CID70684922
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Namemethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C33H50O6/c1-19-12-15-33(27(36)38-9)17-16-30(6)21(25(33)32(19,8)37)10-11-24-29(5)18-22(39-20(2)34)26(35)28(3,4)23(29)13-14-31(24,30)7/h10,19,22-25,37H,11-18H2,1-9H3/t19-,22-,23+,24-,25-,29+,30-,31-,32-,33+/m1/s1
InChIKeyWUVTUOJKRIRGOJ-YAEYESHMSA-N
XLogP6.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate?
The IUPAC name of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate (CID 70684922) is methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate.
What is the SMILES notation for methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate?
The canonical SMILES for methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate?
The InChIKey is WUVTUOJKRIRGOJ-YAEYESHMSA-N. The full InChI is InChI=1S/C33H50O6/c1-19-12-15-33(27(36)38-9)17-16-30(6)21(25(33)32(19,8)37)10-11-24-29(5)18-22(39-20(2)34)26(35)28(3,4)23(29)13-14-31(24,30)7/h10,19,22-25,37H,11-18H2,1-9H3/t19-,22-,23+,24-,25-,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate?
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate has a molecular weight of 542.76 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate is sourced from PubChem (CID 70684922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).