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

C26H41NO3 — CID 57244821

IUPACN-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NC(C)=O)C[C@@H]21
InChIInChI=1S/C26H41NO3/c1-7-8-9-10-16(2)17(3)19-13-23(29)25-21-15-20(27-18(4)28)11-12-22(21)26(5,6)30-24(25)14-19/h13-14,16-17,20-22,29H,7-12,15H2,1-6H3,(H,27,28)/t16?,17?,20?,21-,22-/m1/s1
InChIKeyRWALKOXDSXOFOD-RSSYPFMNSA-N
MW415.62 g/mol
LogP6.27
Rot. Bonds7

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

N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide (PubChem CID 57244821) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
PubChem CID57244821
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC NameN-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NC(C)=O)C[C@@H]21
InChIInChI=1S/C26H41NO3/c1-7-8-9-10-16(2)17(3)19-13-23(29)25-21-15-20(27-18(4)28)11-12-22(21)26(5,6)30-24(25)14-19/h13-14,16-17,20-22,29H,7-12,15H2,1-6H3,(H,27,28)/t16?,17?,20?,21-,22-/m1/s1
InChIKeyRWALKOXDSXOFOD-RSSYPFMNSA-N
XLogP6.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(9S)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 70587518
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
(1S,9R,12R)-12-methyl-5-(3-methyloctan-2-yl)-9-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,11-diol
CID 44537255
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 56618755
3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70590683
2-[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-2-methylheptanoic acid
CID 121283223
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
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
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide?
The IUPAC name of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide (CID 57244821) is N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide.
What is the SMILES notation for N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide?
The canonical SMILES for N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide is CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(NC(C)=O)C[C@@H]21.
What is the InChIKey of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide?
The InChIKey is RWALKOXDSXOFOD-RSSYPFMNSA-N. The full InChI is InChI=1S/C26H41NO3/c1-7-8-9-10-16(2)17(3)19-13-23(29)25-21-15-20(27-18(4)28)11-12-22(21)26(5,6)30-24(25)14-19/h13-14,16-17,20-22,29H,7-12,15H2,1-6H3,(H,27,28)/t16?,17?,20?,21-,22-/m1/s1.
What are the key properties of N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide?
N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide has a molecular weight of 415.62 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide is sourced from PubChem (CID 57244821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).