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

C30H47NO5 — CID 22807603

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

2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate (PubChem CID 22807603) has the molecular formula C30H47NO5 and a molecular weight of 501.71 g/mol. Its IUPAC name is 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate
• PubChem CID: 22807603
• Molecular Formula: C30H47NO5
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.35
• IUPAC Name: 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(N(CCOC(C)=O)C(C)=O)C[C@@H]21
• InChI: InChI=1S/C30H47NO5/c1-8-9-10-11-14-29(4,5)22-17-26(34)28-24-19-23(31(20(2)32)15-16-35-21(3)33)12-13-25(24)30(6,7)36-27(28)18-22/h17-18,23-25,34H,8-16,19H2,1-7H3/t23?,24-,25-/m1/s1
• InChIKey: JGKZCKGUXCHMQB-OPWSDZRHSA-N
• XLogP: 6.48
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate?

The IUPAC name of 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate (CID 22807603) is 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate.

What is the SMILES notation for 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate?

The canonical SMILES for 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(N(CCOC(C)=O)C(C)=O)C[C@@H]21.

What is the InChIKey of 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate?

The InChIKey is JGKZCKGUXCHMQB-OPWSDZRHSA-N. The full InChI is InChI=1S/C30H47NO5/c1-8-9-10-11-14-29(4,5)22-17-26(34)28-24-19-23(31(20(2)32)15-16-35-21(3)33)12-13-25(24)30(6,7)36-27(28)18-22/h17-18,23-25,34H,8-16,19H2,1-7H3/t23?,24-,25-/m1/s1.

What are the key properties of 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate?

2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate has a molecular weight of 501.71 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate is sourced from PubChem (CID 22807603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).