[(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate

C28H38O12S2 — CID 45111620

About [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate

[(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate (PubChem CID 45111620) has the molecular formula C28H38O12S2 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate
• PubChem CID: 45111620
• Molecular Formula: C28H38O12S2
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.18
• IUPAC Name: [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate
• SMILES: CC1=C(COS(=O)(=O)O)C(=O)OC([C@@H](C)C2CCC3C4C[C@H]5OC56C(OS(=O)(=O)O)C=CC(=O)[C@]6(C)C4CC[C@@]32C)C1
• InChI: InChI=1S/C28H38O12S2/c1-14-11-21(38-25(30)17(14)13-37-41(31,32)33)15(2)18-5-6-19-16-12-24-28(39-24)23(40-42(34,35)36)8-7-22(29)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24H,5-6,9-13H2,1-4H3,(H,31,32,33)(H,34,35,36)/t15-,16?,18?,19?,20?,21?,23?,24+,26+,27-,28?/m0/s1
• InChIKey: XBFCQIHTYLWDLY-PUYHAIMOSA-N
• XLogP: 3.01
• TPSA: 183.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate?

The IUPAC name of [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate (CID 45111620) is [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate?

The canonical SMILES for [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate is CC1=C(COS(=O)(=O)O)C(=O)OC([C@@H](C)C2CCC3C4C[C@H]5OC56C(OS(=O)(=O)O)C=CC(=O)[C@]6(C)C4CC[C@@]32C)C1.

What is the InChIKey of [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate?

The InChIKey is XBFCQIHTYLWDLY-PUYHAIMOSA-N. The full InChI is InChI=1S/C28H38O12S2/c1-14-11-21(38-25(30)17(14)13-37-41(31,32)33)15(2)18-5-6-19-16-12-24-28(39-24)23(40-42(34,35)36)8-7-22(29)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24H,5-6,9-13H2,1-4H3,(H,31,32,33)(H,34,35,36)/t15-,16?,18?,19?,20?,21?,23?,24+,26+,27-,28?/m0/s1.

What are the key properties of [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate?

[(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate has a molecular weight of 630.73 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 45111620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).