(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C43H45NO4 — CID 11972986

About (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 11972986) has the molecular formula C43H45NO4 and a molecular weight of 639.84 g/mol. Its IUPAC name is (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 11972986
• Molecular Formula: C43H45NO4
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.33
• IUPAC Name: (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: C[C@]12CC[C@H]3[C@@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4-c4ccccc4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(Cc2ccccc2)C(=O)O1
• InChI: InChI=1S/C43H45NO4/c1-39-20-17-31(45)25-41(39)23-24-43(34(26-41)37(46)33-16-10-9-15-32(33)30-13-7-4-8-14-30)35(39)18-21-40(2)36(43)19-22-42(40)28-44(38(47)48-42)27-29-11-5-3-6-12-29/h3-16,23-24,26,31,35-36,45H,17-22,25,27-28H2,1-2H3/t31-,35+,36+,39+,40-,41-,42+,43-/m0/s1
• InChIKey: GXFIOURDIJZHOB-ZTJRCWNDSA-N
• XLogP: 8.79
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The IUPAC name of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 11972986) is (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

What is the SMILES notation for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The canonical SMILES for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is C[C@]12CC[C@H]3[C@@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4-c4ccccc4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(Cc2ccccc2)C(=O)O1.

What is the InChIKey of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The InChIKey is GXFIOURDIJZHOB-ZTJRCWNDSA-N. The full InChI is InChI=1S/C43H45NO4/c1-39-20-17-31(45)25-41(39)23-24-43(34(26-41)37(46)33-16-10-9-15-32(33)30-13-7-4-8-14-30)35(39)18-21-40(2)36(43)19-22-42(40)28-44(38(47)48-42)27-29-11-5-3-6-12-29/h3-16,23-24,26,31,35-36,45H,17-22,25,27-28H2,1-2H3/t31-,35+,36+,39+,40-,41-,42+,43-/m0/s1.

What are the key properties of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 639.84 g/mol, XLogP of 8.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-benzyl-13'-hydroxy-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 11972986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).