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

C45H49NO6 — CID 6728782

IUPAC(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)c5ccc(-c8ccccc8)cc5)C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@]43C)OC2=O)c(OC)c1
InChIInChI=1S/C45H49NO6/c1-41-19-16-33(47)25-43(41)22-23-45(35(26-43)39(48)31-12-10-30(11-13-31)29-8-6-5-7-9-29)37(41)17-20-42(2)38(45)18-21-44(42)28-46(40(49)52-44)27-32-14-15-34(50-3)24-36(32)51-4/h5-15,22-24,26,33,37-38,47H,16-21,25,27-28H2,1-4H3/t33-,37+,38+,41+,42-,43-,44+,45+/m0/s1
InChIKeyCFVWPBYZAVEYHB-XYXAPXNZSA-N
MW699.89 g/mol
LogP8.80
Rot. Bonds7

About (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-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 6728782) has the molecular formula C45H49NO6 and a molecular weight of 699.89 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]-13'-hydroxy-6',10'-dimethyl-17'-(4-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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
PubChem CID6728782
Molecular FormulaC45H49NO6
Molecular Weight699.89 g/mol
Exact Mass699.36
IUPAC Name(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)c5ccc(-c8ccccc8)cc5)C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@@]43C)OC2=O)c(OC)c1
InChIInChI=1S/C45H49NO6/c1-41-19-16-33(47)25-43(41)22-23-45(35(26-43)39(48)31-12-10-30(11-13-31)29-8-6-5-7-9-29)37(41)17-20-42(2)38(45)18-21-44(42)28-46(40(49)52-44)27-32-14-15-34(50-3)24-36(32)51-4/h5-15,22-24,26,33,37-38,47H,16-21,25,27-28H2,1-4H3/t33-,37+,38+,41+,42-,43-,44+,45+/m0/s1
InChIKeyCFVWPBYZAVEYHB-XYXAPXNZSA-N
XLogP8.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-13'-hydroxy-6',10'-dimethyl-17'-(4-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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Related Compounds

(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
(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
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
CID 6726624
(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
17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3573741
(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
(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 11972988
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 6726635
(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-6',10'-dimethyl-17'-(5-methylthiophene-2-carbonyl)-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 6728800
(2'S,5S,6'S,13'S)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 6728900
[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
CID 6726676
[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
CID 6726683

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]-13'-hydroxy-6',10'-dimethyl-17'-(4-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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 6728782) is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-phenylbenzoyl)spiro[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)c5ccc(-c8ccccc8)cc5)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]-13'-hydroxy-6',10'-dimethyl-17'-(4-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 CFVWPBYZAVEYHB-XYXAPXNZSA-N. The full InChI is InChI=1S/C45H49NO6/c1-41-19-16-33(47)25-43(41)22-23-45(35(26-43)39(48)31-12-10-30(11-13-31)29-8-6-5-7-9-29)37(41)17-20-42(2)38(45)18-21-44(42)28-46(40(49)52-44)27-32-14-15-34(50-3)24-36(32)51-4/h5-15,22-24,26,33,37-38,47H,16-21,25,27-28H2,1-4H3/t33-,37+,38+,41+,42-,43-,44+,45+/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]-13'-hydroxy-6',10'-dimethyl-17'-(4-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)-3-[(2,4-dimethoxyphenyl)methyl]-13'-hydroxy-6',10'-dimethyl-17'-(4-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 699.89 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-13'-hydroxy-6',10'-dimethyl-17'-(4-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 6728782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).