[(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate

C26H36O4 — CID 11994177

IUPAC[(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4C3=CC[C@@H]12
InChIInChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3/t20-,21-,22-,23-,24+,25-,26+/m0/s1
InChIKeyTYAAQNFJICIASZ-XGWBYYDQSA-N
MW412.57 g/mol
LogP5.07
Rot. Bonds4

About [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate

[(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate (PubChem CID 11994177) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate
PubChem CID11994177
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4C3=CC[C@@H]12
InChIInChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3/t20-,21-,22-,23-,24+,25-,26+/m0/s1
InChIKeyTYAAQNFJICIASZ-XGWBYYDQSA-N
XLogP5.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate (CID 11994177) is [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4C3=CC[C@@H]12.
What is the InChIKey of [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate?
The InChIKey is TYAAQNFJICIASZ-XGWBYYDQSA-N. The full InChI is InChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3/t20-,21-,22-,23-,24+,25-,26+/m0/s1.
What are the key properties of [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate?
[(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate has a molecular weight of 412.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate is sourced from PubChem (CID 11994177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).