(1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione

C42H62N2O7 — CID 129190745

About (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione

(1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione (PubChem CID 129190745) has the molecular formula C42H62N2O7 and a molecular weight of 706.96 g/mol. Its IUPAC name is (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione.

Molecular Properties

• Compound Name: (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione
• PubChem CID: 129190745
• Molecular Formula: C42H62N2O7
• Molecular Weight: 706.96 g/mol
• Exact Mass: 706.46
• IUPAC Name: (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione
• SMILES: C=C1CC[C@H]2C(CN3CCCC3)C(=O)O[C@@H]2C2C1CC(=O)[C@]21CC[C@@]23OC(C)(C)O[C@]21C[C@@H]1[C@H]3[C@H]2OC(O)[C@H](CN3CCCC3)[C@@H]2CCC1(C)C
• InChI: InChI=1S/C42H62N2O7/c1-24-10-11-25-28(22-43-16-6-7-17-43)36(46)48-34(25)32-27(24)20-31(45)40(32)14-15-41-33-30(21-42(40,41)51-39(4,5)50-41)38(2,3)13-12-26-29(37(47)49-35(26)33)23-44-18-8-9-19-44/h25-30,32-35,37,47H,1,6-23H2,2-5H3/t25-,26-,27?,28?,29+,30+,32?,33-,34-,35-,37?,40+,41-,42-/m0/s1
• InChIKey: GNKKEKBVYQYKJZ-YXEPTRBISA-N
• XLogP: 5.34
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.96
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione?

The IUPAC name of (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione (CID 129190745) is (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione.

What is the SMILES notation for (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione?

The canonical SMILES for (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione is C=C1CC[C@H]2C(CN3CCCC3)C(=O)O[C@@H]2C2C1CC(=O)[C@]21CC[C@@]23OC(C)(C)O[C@]21C[C@@H]1[C@H]3[C@H]2OC(O)[C@H](CN3CCCC3)[C@@H]2CCC1(C)C.

What is the InChIKey of (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione?

The InChIKey is GNKKEKBVYQYKJZ-YXEPTRBISA-N. The full InChI is InChI=1S/C42H62N2O7/c1-24-10-11-25-28(22-43-16-6-7-17-43)36(46)48-34(25)32-27(24)20-31(45)40(32)14-15-41-33-30(21-42(40,41)51-39(4,5)50-41)38(2,3)13-12-26-29(37(47)49-35(26)33)23-44-18-8-9-19-44/h25-30,32-35,37,47H,1,6-23H2,2-5H3/t25-,26-,27?,28?,29+,30+,32?,33-,34-,35-,37?,40+,41-,42-/m0/s1.

What are the key properties of (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione?

(1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione has a molecular weight of 706.96 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3'S,3aS,6'S,6aR,7'S,9R,9bS,11'R,13'S)-5'-hydroxy-10',10',15',15'-tetramethyl-6-methylidene-3,6'-bis(pyrrolidin-1-ylmethyl)spiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,19'-4,14,16-trioxapentacyclo[11.3.3.01,13.02,11.03,7]nonadecane]-2,8-dione is sourced from PubChem (CID 129190745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).