(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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

C41H62N4O7 — CID 129190746

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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 129190746) has the molecular formula C41H62N4O7 and a molecular weight of 722.97 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-6,6-dimethyl-9'-methylidene-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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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: 129190746
• Molecular Formula: C41H62N4O7
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.46
• IUPAC Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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]2C(CN3CCN(C)CC3)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]1[C@H]2[C@H]2OC(=O)C(CN3CCN(C)CC3)[C@@H]2CCC1(C)C
• InChI: InChI=1S/C41H62N4O7/c1-24-6-7-25-28(22-44-16-12-42(4)13-17-44)36(47)51-34(25)32-27(24)21-41(50)39(10-11-40(32,41)49)31(46)20-30-33(39)35-26(8-9-38(30,2)3)29(37(48)52-35)23-45-18-14-43(5)15-19-45/h25-30,32-35,49-50H,1,6-23H2,2-5H3/t25-,26-,27-,28?,29?,30+,32-,33-,34-,35-,39+,40-,41-/m0/s1
• InChIKey: ZJQMGMGOCFFHIA-HWDCPUERSA-N
• XLogP: 2.05
• TPSA: 123.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	2.05
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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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 129190746) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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]2C(CN3CCN(C)CC3)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]1[C@H]2[C@H]2OC(=O)C(CN3CCN(C)CC3)[C@@H]2CCC1(C)C.

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-6,6-dimethyl-9'-methylidene-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 ZJQMGMGOCFFHIA-HWDCPUERSA-N. The full InChI is InChI=1S/C41H62N4O7/c1-24-6-7-25-28(22-44-16-12-42(4)13-17-44)36(47)51-34(25)32-27(24)21-41(50)39(10-11-40(32,41)49)31(46)20-30-33(39)35-26(8-9-38(30,2)3)29(37(48)52-35)23-45-18-14-43(5)15-19-45/h25-30,32-35,49-50H,1,6-23H2,2-5H3/t25-,26-,27-,28?,29?,30+,32-,33-,34-,35-,39+,40-,41-/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-6,6-dimethyl-9'-methylidene-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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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 722.97 g/mol, XLogP of 2.05, 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,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-12',16'-dihydroxy-6,6-dimethyl-9'-methylidene-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 129190746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).