methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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

C35H54O5 — CID 24971128

IUPACmethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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
SMILESCCCC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)OC
InChIInChI=1S/C35H54O5/c1-10-11-28(37)40-27-21-30(2,3)20-23-22-12-13-25-32(6)16-15-26(36)31(4,5)24(32)14-17-34(25,8)33(22,7)18-19-35(23,27)29(38)39-9/h12,23-25,27H,10-11,13-21H2,1-9H3/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
InChIKeyCEBNBIYBENAGTD-QQAPFUPGSA-N
MW554.81 g/mol
LogP7.85
Rot. Bonds4

About methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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-butanoyloxy-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 24971128) has the molecular formula C35H54O5 and a molecular weight of 554.81 g/mol. Its IUPAC name is methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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-butanoyloxy-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 CID24971128
Molecular FormulaC35H54O5
Molecular Weight554.81 g/mol
Exact Mass554.40
IUPAC Namemethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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
SMILESCCCC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)OC
InChIInChI=1S/C35H54O5/c1-10-11-28(37)40-27-21-30(2,3)20-23-22-12-13-25-32(6)16-15-26(36)31(4,5)24(32)14-17-34(25,8)33(22,7)18-19-35(23,27)29(38)39-9/h12,23-25,27H,10-11,13-21H2,1-9H3/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
InChIKeyCEBNBIYBENAGTD-QQAPFUPGSA-N
XLogP7.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 57.85
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-butanoyloxy-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-butanoyloxy-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-butanoyloxy-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 24971128) is methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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-butanoyloxy-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-butanoyloxy-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 CCCC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)OC.
What is the InChIKey of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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 CEBNBIYBENAGTD-QQAPFUPGSA-N. The full InChI is InChI=1S/C35H54O5/c1-10-11-28(37)40-27-21-30(2,3)20-23-22-12-13-25-32(6)16-15-26(36)31(4,5)24(32)14-17-34(25,8)33(22,7)18-19-35(23,27)29(38)39-9/h12,23-25,27H,10-11,13-21H2,1-9H3/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1.
What are the key properties of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-4-butanoyloxy-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-butanoyloxy-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 554.81 g/mol, XLogP of 7.85, 4 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-butanoyloxy-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 24971128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).