(1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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

C40H58N4O7 — CID 126581185

About (1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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 126581185) has the molecular formula C40H58N4O7 and a molecular weight of 706.92 g/mol. Its IUPAC name is (1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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: 126581185
• Molecular Formula: C40H58N4O7
• Molecular Weight: 706.92 g/mol
• Exact Mass: 706.43
• IUPAC Name: (1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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
• SMILES: C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2CN2CCN(C)CC2)[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(CN4CCN(C)CC4)C(=O)O[C@@H]3[C@H]12
• InChI: InChI=1S/C40H58N4O7/c1-23-5-7-25-29(21-43-15-11-41(3)12-16-43)36(46)50-34(25)32-27(23)19-31(45)38(32)9-10-39(48)33-28(20-40(38,39)49)24(2)6-8-26-30(37(47)51-35(26)33)22-44-17-13-42(4)14-18-44/h25-30,32-35,48-49H,1-2,5-22H2,3-4H3/t25-,26-,27-,28-,29?,30+,32-,33-,34-,35-,38+,39-,40-/m0/s1
• InChIKey: SLFVNQAQCMHCSY-GSEKSUNCSA-N
• XLogP: 1.58
• TPSA: 123.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.92
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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 126581185) is (1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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]2[C@H](OC(=O)[C@@H]2CN2CCN(C)CC2)[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(CN4CCN(C)CC4)C(=O)O[C@@H]3[C@H]12.

What is the InChIKey of (1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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 SLFVNQAQCMHCSY-GSEKSUNCSA-N. The full InChI is InChI=1S/C40H58N4O7/c1-23-5-7-25-29(21-43-15-11-41(3)12-16-43)36(46)50-34(25)32-27(23)19-31(45)38(32)9-10-39(48)33-28(20-40(38,39)49)24(2)6-8-26-30(37(47)51-35(26)33)22-44-17-13-42(4)14-18-44/h25-30,32-35,48-49H,1-2,5-22H2,3-4H3/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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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 706.92 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3aS,5'S,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,9'-dimethylidene-3,5'-bis[(4-methylpiperazin-1-yl)methyl]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 126581185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).