(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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

C47H47NO4 — CID 6852328

IUPAC(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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
SMILESC[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(Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C47H47NO4/c1-43-22-19-34(49)27-45(43)25-26-47(38(28-45)41(50)37-18-9-8-17-36(37)32-11-4-3-5-12-32)39(43)20-23-44(2)40(47)21-24-46(44)30-48(42(51)52-46)29-33-15-10-14-31-13-6-7-16-35(31)33/h3-18,25-26,28,34,39-40,49H,19-24,27,29-30H2,1-2H3/t34-,39+,40+,43+,44-,45-,46+,47+/m0/s1
InChIKeyONHYAIGNRCRHDX-AUNOTBCMSA-N
MW689.90 g/mol
LogP9.94
Rot. Bonds5

About (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 6852328) has the molecular formula C47H47NO4 and a molecular weight of 689.90 g/mol. Its IUPAC name is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 CID6852328
Molecular FormulaC47H47NO4
Molecular Weight689.90 g/mol
Exact Mass689.35
IUPAC Name(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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
SMILESC[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(Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C47H47NO4/c1-43-22-19-34(49)27-45(43)25-26-47(38(28-45)41(50)37-18-9-8-17-36(37)32-11-4-3-5-12-32)39(43)20-23-44(2)40(47)21-24-46(44)30-48(42(51)52-46)29-33-15-10-14-31-13-6-7-16-35(31)33/h3-18,25-26,28,34,39-40,49H,19-24,27,29-30H2,1-2H3/t34-,39+,40+,43+,44-,45-,46+,47+/m0/s1
InChIKeyONHYAIGNRCRHDX-AUNOTBCMSA-N
XLogP9.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 6852328) is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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(Cc2cccc3ccccc23)C(=O)O1.
What is the InChIKey of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 ONHYAIGNRCRHDX-AUNOTBCMSA-N. The full InChI is InChI=1S/C47H47NO4/c1-43-22-19-34(49)27-45(43)25-26-47(38(28-45)41(50)37-18-9-8-17-36(37)32-11-4-3-5-12-32)39(43)20-23-44(2)40(47)21-24-46(44)30-48(42(51)52-46)29-33-15-10-14-31-13-6-7-16-35(31)33/h3-18,25-26,28,34,39-40,49H,19-24,27,29-30H2,1-2H3/t34-,39+,40+,43+,44-,45-,46+,47+/m0/s1.
What are the key properties of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 689.90 g/mol, XLogP of 9.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)-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 6852328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).