N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide

C26H41NO4 — CID 70566504

IUPACN-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide
SMILESCCCCCCC(C)(C)C1C=C2OC(C)(C)[C@@H]3CCC(NC(C)=O)C[C@H]3C2=C(O)C1=O
InChIInChI=1S/C26H41NO4/c1-7-8-9-10-13-25(3,4)20-15-21-22(24(30)23(20)29)18-14-17(27-16(2)28)11-12-19(18)26(5,6)31-21/h15,17-20,30H,7-14H2,1-6H3,(H,27,28)/t17?,18-,19-,20?/m1/s1
InChIKeyJSSMYCJHTJYJIB-WBFXSEPVSA-N
MW431.62 g/mol
LogP5.61
Rot. Bonds7

About N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide

N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide (PubChem CID 70566504) has the molecular formula C26H41NO4 and a molecular weight of 431.62 g/mol. Its IUPAC name is N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide
PubChem CID70566504
Molecular FormulaC26H41NO4
Molecular Weight431.62 g/mol
Exact Mass431.30
IUPAC NameN-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide
SMILESCCCCCCC(C)(C)C1C=C2OC(C)(C)[C@@H]3CCC(NC(C)=O)C[C@H]3C2=C(O)C1=O
InChIInChI=1S/C26H41NO4/c1-7-8-9-10-13-25(3,4)20-15-21-22(24(30)23(20)29)18-14-17(27-16(2)28)11-12-19(18)26(5,6)31-21/h15,17-20,30H,7-14H2,1-6H3,(H,27,28)/t17?,18-,19-,20?/m1/s1
InChIKeyJSSMYCJHTJYJIB-WBFXSEPVSA-N
XLogP5.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide?
The IUPAC name of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide (CID 70566504) is N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide.
What is the SMILES notation for N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide?
The canonical SMILES for N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide is CCCCCCC(C)(C)C1C=C2OC(C)(C)[C@@H]3CCC(NC(C)=O)C[C@H]3C2=C(O)C1=O.
What is the InChIKey of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide?
The InChIKey is JSSMYCJHTJYJIB-WBFXSEPVSA-N. The full InChI is InChI=1S/C26H41NO4/c1-7-8-9-10-13-25(3,4)20-15-21-22(24(30)23(20)29)18-14-17(27-16(2)28)11-12-19(18)26(5,6)31-21/h15,17-20,30H,7-14H2,1-6H3,(H,27,28)/t17?,18-,19-,20?/m1/s1.
What are the key properties of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide?
N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide has a molecular weight of 431.62 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-2-oxo-6a,7,8,9,10,10a-hexahydro-3H-benzo[c]chromen-9-yl]acetamide is sourced from PubChem (CID 70566504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).