(2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

C40H47NO5 — CID 6728844

IUPAC(2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCOCCCN1C[C@@]2(CC[C@H]3c4ccc(cc4C(=O)c4ccccc4-c4ccccc4)C[C@@H](O)CCC(C)=CCC[C@@]32C)OC1=O
InChIInChI=1S/C40H47NO5/c1-28-11-9-21-39(2)36(20-22-40(39)27-41(38(44)46-40)23-10-24-45-3)33-19-17-29(25-31(42)18-16-28)26-35(33)37(43)34-15-8-7-14-32(34)30-12-5-4-6-13-30/h4-8,11-15,17,19,26,31,36,42H,9-10,16,18,20-25,27H2,1-3H3/t31-,36-,39-,40+/m0/s1
InChIKeyQNAPXLVNKVPQHI-FOTPZAFQSA-N
MW621.82 g/mol
LogP8.12
Rot. Bonds7

About (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one

(2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (PubChem CID 6728844) has the molecular formula C40H47NO5 and a molecular weight of 621.82 g/mol. Its IUPAC name is (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.

Molecular Properties

Compound Name(2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
PubChem CID6728844
Molecular FormulaC40H47NO5
Molecular Weight621.82 g/mol
Exact Mass621.35
IUPAC Name(2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
SMILESCOCCCN1C[C@@]2(CC[C@H]3c4ccc(cc4C(=O)c4ccccc4-c4ccccc4)C[C@@H](O)CCC(C)=CCC[C@@]32C)OC1=O
InChIInChI=1S/C40H47NO5/c1-28-11-9-21-39(2)36(20-22-40(39)27-41(38(44)46-40)23-10-24-45-3)33-19-17-29(25-31(42)18-16-28)26-35(33)37(43)34-15-8-7-14-32(34)30-12-5-4-6-13-30/h4-8,11-15,17,19,26,31,36,42H,9-10,16,18,20-25,27H2,1-3H3/t31-,36-,39-,40+/m0/s1
InChIKeyQNAPXLVNKVPQHI-FOTPZAFQSA-N
XLogP8.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The IUPAC name of (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one (CID 6728844) is (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one.
What is the SMILES notation for (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The canonical SMILES for (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is COCCCN1C[C@@]2(CC[C@H]3c4ccc(cc4C(=O)c4ccccc4-c4ccccc4)C[C@@H](O)CCC(C)=CCC[C@@]32C)OC1=O.
What is the InChIKey of (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
The InChIKey is QNAPXLVNKVPQHI-FOTPZAFQSA-N. The full InChI is InChI=1S/C40H47NO5/c1-28-11-9-21-39(2)36(20-22-40(39)27-41(38(44)46-40)23-10-24-45-3)33-19-17-29(25-31(42)18-16-28)26-35(33)37(43)34-15-8-7-14-32(34)30-12-5-4-6-13-30/h4-8,11-15,17,19,26,31,36,42H,9-10,16,18,20-25,27H2,1-3H3/t31-,36-,39-,40+/m0/s1.
What are the key properties of (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one?
(2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one has a molecular weight of 621.82 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S,6'S,13'S)-13'-hydroxy-3-(3-methoxypropyl)-6',10'-dimethyl-17'-(2-phenylbenzoyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one is sourced from PubChem (CID 6728844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).