(3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one

C26H39NO2 — CID 155150563

IUPAC(3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
SMILESCC1=C2CC3C4CCC(=O)C[C@H]4CC[C@H]3[C@@H]2CC[C@@]2(C1)O[C@@H]1CCCNC1[C@H]2C
InChIInChI=1S/C26H39NO2/c1-15-14-26(16(2)25-24(29-26)4-3-11-27-25)10-9-21-20-7-5-17-12-18(28)6-8-19(17)23(20)13-22(15)21/h16-17,19-21,23-25,27H,3-14H2,1-2H3/t16-,17-,19?,20+,21+,23?,24-,25?,26+/m1/s1
InChIKeyZQGWQHWACVVXOM-DQSPOKOTSA-N
MW397.60 g/mol
LogP5.04
Rot. Bonds

About (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one

(3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one (PubChem CID 155150563) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one.

Molecular Properties

Compound Name(3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
PubChem CID155150563
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
SMILESCC1=C2CC3C4CCC(=O)C[C@H]4CC[C@H]3[C@@H]2CC[C@@]2(C1)O[C@@H]1CCCNC1[C@H]2C
InChIInChI=1S/C26H39NO2/c1-15-14-26(16(2)25-24(29-26)4-3-11-27-25)10-9-21-20-7-5-17-12-18(28)6-8-19(17)23(20)13-22(15)21/h16-17,19-21,23-25,27H,3-14H2,1-2H3/t16-,17-,19?,20+,21+,23?,24-,25?,26+/m1/s1
InChIKeyZQGWQHWACVVXOM-DQSPOKOTSA-N
XLogP5.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[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 (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[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 (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one (CID 155150563) is (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[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 (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[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 (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one is CC1=C2CC3C4CCC(=O)C[C@H]4CC[C@H]3[C@@H]2CC[C@@]2(C1)O[C@@H]1CCCNC1[C@H]2C.
What is the InChIKey of (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?
The InChIKey is ZQGWQHWACVVXOM-DQSPOKOTSA-N. The full InChI is InChI=1S/C26H39NO2/c1-15-14-26(16(2)25-24(29-26)4-3-11-27-25)10-9-21-20-7-5-17-12-18(28)6-8-19(17)23(20)13-22(15)21/h16-17,19-21,23-25,27H,3-14H2,1-2H3/t16-,17-,19?,20+,21+,23?,24-,25?,26+/m1/s1.
What are the key properties of (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one?
(3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[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 397.60 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4aR,6aR,6bS,7'aR,9S)-3',11-dimethylspiro[1,2,4,4a,5,6,6a,6b,7,8,10,12,12a,12b-tetradecahydronaphtho[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 155150563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).