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

C34H52O5 — CID 24971074

IUPACmethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCCC(=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/C34H52O5/c1-10-27(36)39-26-20-29(2,3)19-22-21-11-12-24-31(6)15-14-25(35)30(4,5)23(31)13-16-33(24,8)32(21,7)17-18-34(22,26)28(37)38-9/h11,22-24,26H,10,12-20H2,1-9H3/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1
InChIKeyWORZQHYCFQJQOL-SBFMVFAKSA-N
MW540.79 g/mol
LogP7.46
Rot. Bonds3

About methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 24971074) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
PubChem CID24971074
Molecular FormulaC34H52O5
Molecular Weight540.79 g/mol
Exact Mass540.38
IUPAC Namemethyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILESCCC(=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/C34H52O5/c1-10-27(36)39-26-20-29(2,3)19-22-21-11-12-24-31(6)15-14-25(35)30(4,5)23(31)13-16-33(24,8)32(21,7)17-18-34(22,26)28(37)38-9/h11,22-24,26H,10,12-20H2,1-9H3/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1
InChIKeyWORZQHYCFQJQOL-SBFMVFAKSA-N
XLogP7.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 57.46
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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 24971074) is methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is CCC(=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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?
The InChIKey is WORZQHYCFQJQOL-SBFMVFAKSA-N. The full InChI is InChI=1S/C34H52O5/c1-10-27(36)39-26-20-29(2,3)19-22-21-11-12-24-31(6)15-14-25(35)30(4,5)23(31)13-16-33(24,8)32(21,7)17-18-34(22,26)28(37)38-9/h11,22-24,26H,10,12-20H2,1-9H3/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1.
What are the key properties of methyl (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 540.79 g/mol, XLogP of 7.46, 3 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)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4-propanoyloxy-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 24971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).