(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione

C35H50N2O7 — CID 126581192

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione (PubChem CID 126581192) has the molecular formula C35H50N2O7 and a molecular weight of 610.79 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione.

Molecular Properties

• Compound Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione
• PubChem CID: 126581192
• Molecular Formula: C35H50N2O7
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.36
• IUPAC Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione
• SMILES: C=C1CC[C@H]2C(CN(C)C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CCC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN(C)C)C(=O)O[C@@H]3[C@H]12
• InChI: InChI=1S/C35H50N2O7/c1-18-8-10-20-24(16-36(3)4)31(39)43-29(20)27-22(18)14-26(38)33(27)12-7-13-34(41)28-23(15-35(33,34)42)19(2)9-11-21-25(17-37(5)6)32(40)44-30(21)28/h20-25,27-30,41-42H,1-2,7-17H2,3-6H3/t20-,21-,22-,23-,24?,25?,27-,28-,29-,30-,33+,34-,35-/m0/s1
• InChIKey: RDXLSMPFBCCFEF-SPQOUVKXSA-N
• XLogP: 2.60
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione (CID 126581192) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione.

What is the SMILES notation for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione is C=C1CC[C@H]2C(CN(C)C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CCC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN(C)C)C(=O)O[C@@H]3[C@H]12.

What is the InChIKey of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

The InChIKey is RDXLSMPFBCCFEF-SPQOUVKXSA-N. The full InChI is InChI=1S/C35H50N2O7/c1-18-8-10-20-24(16-36(3)4)31(39)43-29(20)27-22(18)14-26(38)33(27)12-7-13-34(41)28-23(15-35(33,34)42)19(2)9-11-21-25(17-37(5)6)32(40)44-30(21)28/h20-25,27-30,41-42H,1-2,7-17H2,3-6H3/t20-,21-,22-,23-,24?,25?,27-,28-,29-,30-,33+,34-,35-/m0/s1.

What are the key properties of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione has a molecular weight of 610.79 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(dimethylamino)methyl]-12',17'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione is sourced from PubChem (CID 126581192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).