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

C33H50O5 — CID 24971073

IUPACmethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@H]2OC(C)=O
InChIInChI=1S/C33H50O5/c1-20(34)38-26-19-28(2,3)18-22-21-10-11-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,8)31(21,7)16-17-33(22,26)27(36)37-9/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24+,26+,30-,31+,32+,33-/m0/s1
InChIKeySUQBXGFMELMHQP-RKTALQGOSA-N
MW526.76 g/mol
LogP7.07
Rot. Bonds2

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

methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 24971073) has the molecular formula C33H50O5 and a molecular weight of 526.76 g/mol. Its IUPAC name is methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID24971073
Molecular FormulaC33H50O5
Molecular Weight526.76 g/mol
Exact Mass526.37
IUPAC Namemethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@H]2OC(C)=O
InChIInChI=1S/C33H50O5/c1-20(34)38-26-19-28(2,3)18-22-21-10-11-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,8)31(21,7)16-17-33(22,26)27(36)37-9/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24+,26+,30-,31+,32+,33-/m0/s1
InChIKeySUQBXGFMELMHQP-RKTALQGOSA-N
XLogP7.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 24971073) is methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@@]12CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)C[C@H]2OC(C)=O.
What is the InChIKey of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is SUQBXGFMELMHQP-RKTALQGOSA-N. The full InChI is InChI=1S/C33H50O5/c1-20(34)38-26-19-28(2,3)18-22-21-10-11-24-30(6)14-13-25(35)29(4,5)23(30)12-15-32(24,8)31(21,7)16-17-33(22,26)27(36)37-9/h10,22-24,26H,11-19H2,1-9H3/t22-,23-,24+,26+,30-,31+,32+,33-/m0/s1.
What are the key properties of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 526.76 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 24971073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).