6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one

C27H41NO2 — CID 77189356

IUPAC6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
SMILESCC1=C2CC3C(CCC4CC(=O)CCC43C)C2CCC2(C1)CC1NCC(C)CC1O2
InChIInChI=1S/C27H41NO2/c1-16-10-25-24(28-15-16)14-27(30-25)9-7-20-21-5-4-18-11-19(29)6-8-26(18,3)23(21)12-22(20)17(2)13-27/h16,18,20-21,23-25,28H,4-15H2,1-3H3
InChIKeyDWKFVVMIJUVVBV-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.43
Rot. Bonds

About 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one

6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one (PubChem CID 77189356) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one.

Molecular Properties

Compound Name6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
PubChem CID77189356
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
SMILESCC1=C2CC3C(CCC4CC(=O)CCC43C)C2CCC2(C1)CC1NCC(C)CC1O2
InChIInChI=1S/C27H41NO2/c1-16-10-25-24(28-15-16)14-27(30-25)9-7-20-21-5-4-18-11-19(29)6-8-26(18,3)23(21)12-22(20)17(2)13-27/h16,18,20-21,23-25,28H,4-15H2,1-3H3
InChIKeyDWKFVVMIJUVVBV-UHFFFAOYSA-N
XLogP5.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?
The IUPAC name of 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one (CID 77189356) is 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one.
What is the SMILES notation for 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?
The canonical SMILES for 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one is CC1=C2CC3C(CCC4CC(=O)CCC43C)C2CCC2(C1)CC1NCC(C)CC1O2.
What is the InChIKey of 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?
The InChIKey is DWKFVVMIJUVVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-16-10-25-24(28-15-16)14-27(30-25)9-7-20-21-5-4-18-11-19(29)6-8-26(18,3)23(21)12-22(20)17(2)13-27/h16,18,20-21,23-25,28H,4-15H2,1-3H3.
What are the key properties of 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?
6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one has a molecular weight of 411.63 g/mol, XLogP of 5.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6',11,12b-trimethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one is sourced from PubChem (CID 77189356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).