(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C37H43NO7 — CID 6728780

IUPAC(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCOc1ccc(CN2C[C@@]3(CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccco5)C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@]43C)OC2=O)c(OC)c1
InChIInChI=1S/C37H43NO7/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)27-6-5-17-44-27)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)45-36)21-23-7-8-25(42-3)18-28(23)43-4/h5-8,15-18,20,24,29-30,39H,9-14,19,21-22H2,1-4H3/t24-,29+,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyXHYOTYYOSVUYPP-XFNTYDAGSA-N
MW613.75 g/mol
LogP6.73
Rot. Bonds6

About (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 6728780) has the molecular formula C37H43NO7 and a molecular weight of 613.75 g/mol. Its IUPAC name is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID6728780
Molecular FormulaC37H43NO7
Molecular Weight613.75 g/mol
Exact Mass613.30
IUPAC Name(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
SMILESCOc1ccc(CN2C[C@@]3(CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccco5)C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@]43C)OC2=O)c(OC)c1
InChIInChI=1S/C37H43NO7/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)27-6-5-17-44-27)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)45-36)21-23-7-8-25(42-3)18-28(23)43-4/h5-8,15-18,20,24,29-30,39H,9-14,19,21-22H2,1-4H3/t24-,29+,30+,33+,34-,35-,36+,37+/m0/s1
InChIKeyXHYOTYYOSVUYPP-XFNTYDAGSA-N
XLogP6.73
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 6728780) is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is COc1ccc(CN2C[C@@]3(CC[C@H]4[C@]56C=C[C@@]7(C=C5C(=O)c5ccco5)C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@]43C)OC2=O)c(OC)c1.
What is the InChIKey of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?
The InChIKey is XHYOTYYOSVUYPP-XFNTYDAGSA-N. The full InChI is InChI=1S/C37H43NO7/c1-33-12-9-24(39)19-35(33)15-16-37(26(20-35)31(40)27-6-5-17-44-27)29(33)10-13-34(2)30(37)11-14-36(34)22-38(32(41)45-36)21-23-7-8-25(42-3)18-28(23)43-4/h5-8,15-18,20,24,29-30,39H,9-14,19,21-22H2,1-4H3/t24-,29+,30+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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 613.75 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-3-[(2,4-dimethoxyphenyl)methyl]-17'-(furan-2-carbonyl)-13'-hydroxy-6',10'-dimethylspiro[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 6728780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).