(2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

C30H44O6S — CID 163322625

About (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

(2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (PubChem CID 163322625) has the molecular formula C30H44O6S and a molecular weight of 532.74 g/mol. Its IUPAC name is (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.

Molecular Properties

• Compound Name: (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
• PubChem CID: 163322625
• Molecular Formula: C30H44O6S
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.29
• IUPAC Name: (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
• SMILES: CCS[C@H]1CC(=O)[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)C4CC(C)=C(CO)C(=O)O4)C3C[C@H]3O[C@]32[C@H]1O
• InChI: InChI=1S/C30H44O6S/c1-6-37-23-13-24(32)29(5)21-9-10-28(4)19(16(3)22-11-15(2)18(14-31)27(34)35-22)7-8-20(28)17(21)12-25-30(29,36-25)26(23)33/h16-17,19-23,25-26,31,33H,6-14H2,1-5H3/t16-,17?,19?,20?,21?,22?,23-,25+,26-,28+,29-,30-/m0/s1
• InChIKey: VCJUCJWGFCDZKZ-OZFFHUCCSA-N
• XLogP: 4.31
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

The IUPAC name of (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (CID 163322625) is (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one.

What is the SMILES notation for (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

The canonical SMILES for (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is CCS[C@H]1CC(=O)[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)C4CC(C)=C(CO)C(=O)O4)C3C[C@H]3O[C@]32[C@H]1O.

What is the InChIKey of (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

The InChIKey is VCJUCJWGFCDZKZ-OZFFHUCCSA-N. The full InChI is InChI=1S/C30H44O6S/c1-6-37-23-13-24(32)29(5)21-9-10-28(4)19(16(3)22-11-15(2)18(14-31)27(34)35-22)7-8-20(28)17(21)12-25-30(29,36-25)26(23)33/h16-17,19-23,25-26,31,33H,6-14H2,1-5H3/t16-,17?,19?,20?,21?,22?,23-,25+,26-,28+,29-,30-/m0/s1.

What are the key properties of (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one?

(2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one has a molecular weight of 532.74 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one is sourced from PubChem (CID 163322625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).