(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C37H59NO4 — CID 118983932

IUPAC(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCOCCCCCCOCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
InChIInChI=1S/C37H59NO4/c1-25-20-34-35(38(24-25)16-19-41-18-9-7-6-8-17-40-5)27(3)37(42-34)15-13-30-31-11-10-28-21-29(39)12-14-36(28,4)33(31)22-32(30)26(2)23-37/h21,25,27,30-31,33-35H,6-20,22-24H2,1-5H3/t25-,27+,30-,31-,33-,34+,35-,36-,37-/m0/s1
InChIKeyRBOUPHNDIYGTET-PNGWXLAMSA-N
MW581.88 g/mol
LogP7.54
Rot. Bonds10

About (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 118983932) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

Compound Name(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
PubChem CID118983932
Molecular FormulaC37H59NO4
Molecular Weight581.88 g/mol
Exact Mass581.44
IUPAC Name(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCOCCCCCCOCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
InChIInChI=1S/C37H59NO4/c1-25-20-34-35(38(24-25)16-19-41-18-9-7-6-8-17-40-5)27(3)37(42-34)15-13-30-31-11-10-28-21-29(39)12-14-36(28,4)33(31)22-32(30)26(2)23-37/h21,25,27,30-31,33-35H,6-20,22-24H2,1-5H3/t25-,27+,30-,31-,33-,34+,35-,36-,37-/m0/s1
InChIKeyRBOUPHNDIYGTET-PNGWXLAMSA-N
XLogP7.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The IUPAC name of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 118983932) is (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.
What is the SMILES notation for (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The canonical SMILES for (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is COCCCCCCOCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CCC4=CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21.
What is the InChIKey of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The InChIKey is RBOUPHNDIYGTET-PNGWXLAMSA-N. The full InChI is InChI=1S/C37H59NO4/c1-25-20-34-35(38(24-25)16-19-41-18-9-7-6-8-17-40-5)27(3)37(42-34)15-13-30-31-11-10-28-21-29(39)12-14-36(28,4)33(31)22-32(30)26(2)23-37/h21,25,27,30-31,33-35H,6-20,22-24H2,1-5H3/t25-,27+,30-,31-,33-,34+,35-,36-,37-/m0/s1.
What are the key properties of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 581.88 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(6-methoxyhexoxy)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 118983932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).