(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C34H43NO5 — CID 6728711

IUPAC(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCCCN1C[C@@]2(CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(OC)cc4)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]32C)OC1=O
InChIInChI=1S/C34H43NO5/c1-5-18-35-21-33(40-29(35)38)15-12-27-31(33,3)14-11-26-30(2)13-10-23(36)19-32(30)16-17-34(26,27)25(20-32)28(37)22-6-8-24(39-4)9-7-22/h6-9,16-17,20,23,26-27,36H,5,10-15,18-19,21H2,1-4H3/t23-,26+,27+,30+,31-,32-,33+,34+/m0/s1
InChIKeyXIUUDLKHIVTWLT-PDHFTSNESA-N
MW545.72 g/mol
LogP6.34
Rot. Bonds5

About (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 6728711) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID6728711
Molecular FormulaC34H43NO5
Molecular Weight545.72 g/mol
Exact Mass545.31
IUPAC Name(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCCCN1C[C@@]2(CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(OC)cc4)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]32C)OC1=O
InChIInChI=1S/C34H43NO5/c1-5-18-35-21-33(40-29(35)38)15-12-27-31(33,3)14-11-26-30(2)13-10-23(36)19-32(30)16-17-34(26,27)25(20-32)28(37)22-6-8-24(39-4)9-7-22/h6-9,16-17,20,23,26-27,36H,5,10-15,18-19,21H2,1-4H3/t23-,26+,27+,30+,31-,32-,33+,34+/m0/s1
InChIKeyXIUUDLKHIVTWLT-PDHFTSNESA-N
XLogP6.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 6728711) is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is CCCN1C[C@@]2(CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(OC)cc4)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]32C)OC1=O.
What is the InChIKey of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The InChIKey is XIUUDLKHIVTWLT-PDHFTSNESA-N. The full InChI is InChI=1S/C34H43NO5/c1-5-18-35-21-33(40-29(35)38)15-12-27-31(33,3)14-11-26-30(2)13-10-23(36)19-32(30)16-17-34(26,27)25(20-32)28(37)22-6-8-24(39-4)9-7-22/h6-9,16-17,20,23,26-27,36H,5,10-15,18-19,21H2,1-4H3/t23-,26+,27+,30+,31-,32-,33+,34+/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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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 545.72 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[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 6728711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).