2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

C40H47NO5 — CID 164610300

IUPAC2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4ccc5cccnc5c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C40H47NO5/c1-25-28-11-12-32-38(4,29(28)23-31(42)34(25)43)16-18-40(6)33-24-37(3,14-13-36(33,2)15-17-39(32,40)5)35(44)46-21-20-45-27-10-9-26-8-7-19-41-30(26)22-27/h7-12,19,22-23,33,43H,13-18,20-21,24H2,1-6H3/t33-,36-,37-,38+,39-,40+/m1/s1
InChIKeySKZDKPFRYXNBCZ-MPOPNXFASA-N
MW621.82 g/mol
LogP8.78
Rot. Bonds5

About 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (PubChem CID 164610300) has the molecular formula C40H47NO5 and a molecular weight of 621.82 g/mol. Its IUPAC name is 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.

Molecular Properties

Compound Name2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
PubChem CID164610300
Molecular FormulaC40H47NO5
Molecular Weight621.82 g/mol
Exact Mass621.35
IUPAC Name2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4ccc5cccnc5c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C40H47NO5/c1-25-28-11-12-32-38(4,29(28)23-31(42)34(25)43)16-18-40(6)33-24-37(3,14-13-36(33,2)15-17-39(32,40)5)35(44)46-21-20-45-27-10-9-26-8-7-19-41-30(26)22-27/h7-12,19,22-23,33,43H,13-18,20-21,24H2,1-6H3/t33-,36-,37-,38+,39-,40+/m1/s1
InChIKeySKZDKPFRYXNBCZ-MPOPNXFASA-N
XLogP8.78
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The IUPAC name of 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate (CID 164610300) is 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate.
What is the SMILES notation for 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The canonical SMILES for 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4ccc5cccnc5c4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
The InChIKey is SKZDKPFRYXNBCZ-MPOPNXFASA-N. The full InChI is InChI=1S/C40H47NO5/c1-25-28-11-12-32-38(4,29(28)23-31(42)34(25)43)16-18-40(6)33-24-37(3,14-13-36(33,2)15-17-39(32,40)5)35(44)46-21-20-45-27-10-9-26-8-7-19-41-30(26)22-27/h7-12,19,22-23,33,43H,13-18,20-21,24H2,1-6H3/t33-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate?
2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate has a molecular weight of 621.82 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-7-yloxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate is sourced from PubChem (CID 164610300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).