(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

C40H56N2O7 — CID 126576939

IUPAC(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
SMILESC=C1CC[C@H]2C(CN3CCCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCCCC4)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C40H56N2O7/c1-23-9-11-25-29(21-41-15-5-3-6-16-41)36(44)48-34(25)32-27(23)19-31(43)38(32)13-14-39(46)33-28(20-40(38,39)47)24(2)10-12-26-30(37(45)49-35(26)33)22-42-17-7-4-8-18-42/h25-30,32-35,46-47H,1-22H2/t25-,26-,27-,28-,29?,30?,32-,33-,34-,35-,38+,39-,40-/m0/s1
InChIKeyMATFYXJDLHKODX-GRESXXLFSA-N
MW676.89 g/mol
LogP4.06
Rot. Bonds4

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (PubChem CID 126576939) has the molecular formula C40H56N2O7 and a molecular weight of 676.89 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.

Molecular Properties

Compound Name(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
PubChem CID126576939
Molecular FormulaC40H56N2O7
Molecular Weight676.89 g/mol
Exact Mass676.41
IUPAC Name(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
SMILESC=C1CC[C@H]2C(CN3CCCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCCCC4)C(=O)O[C@@H]3[C@H]12
InChIInChI=1S/C40H56N2O7/c1-23-9-11-25-29(21-41-15-5-3-6-16-41)36(44)48-34(25)32-27(23)19-31(43)38(32)13-14-39(46)33-28(20-40(38,39)47)24(2)10-12-26-30(37(45)49-35(26)33)22-42-17-7-4-8-18-42/h25-30,32-35,46-47H,1-22H2/t25-,26-,27-,28-,29?,30?,32-,33-,34-,35-,38+,39-,40-/m0/s1
InChIKeyMATFYXJDLHKODX-GRESXXLFSA-N
XLogP4.06
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (CID 126576939) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-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,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is C=C1CC[C@H]2C(CN3CCCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCCCC4)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,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
The InChIKey is MATFYXJDLHKODX-GRESXXLFSA-N. The full InChI is InChI=1S/C40H56N2O7/c1-23-9-11-25-29(21-41-15-5-3-6-16-41)36(44)48-34(25)32-27(23)19-31(43)38(32)13-14-39(46)33-28(20-40(38,39)47)24(2)10-12-26-30(37(45)49-35(26)33)22-42-17-7-4-8-18-42/h25-30,32-35,46-47H,1-22H2/t25-,26-,27-,28-,29?,30?,32-,33-,34-,35-,38+,39-,40-/m0/s1.
What are the key properties of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?
(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione has a molecular weight of 676.89 g/mol, XLogP of 4.06, 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,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis(piperidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is sourced from PubChem (CID 126576939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).