[(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate

C27H38O10S — CID 88949013

About [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate

[(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate (PubChem CID 88949013) has the molecular formula C27H38O10S and a molecular weight of 554.66 g/mol. Its IUPAC name is [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
• PubChem CID: 88949013
• Molecular Formula: C27H38O10S
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.22
• IUPAC Name: [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
• SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)C2CC[C@H]3[C@@H]4C[C@H]5O[C@@]56C(C(=O)C[C@H](OS(=O)(=O)O)[C@@H]6O)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C27H38O10S/c1-12-8-20(35-25(31)16(12)11-28)13(2)17-4-5-18-15-9-22-27(36-22)23(14(15)6-7-26(17,18)3)19(29)10-21(24(27)30)37-38(32,33)34/h13-15,17-18,20-24,28,30H,4-11H2,1-3H3,(H,32,33,34)/t13-,14-,15+,17?,18-,20+,21-,22+,23?,24-,26+,27+/m0/s1
• InChIKey: QVRXRDGQSSJROL-CLJLMYBNSA-N
• XLogP: 1.98
• TPSA: 159.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate?

The IUPAC name of [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate (CID 88949013) is [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate.

What is the SMILES notation for [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate?

The canonical SMILES for [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)C2CC[C@H]3[C@@H]4C[C@H]5O[C@@]56C(C(=O)C[C@H](OS(=O)(=O)O)[C@@H]6O)[C@H]4CC[C@]23C)C1.

What is the InChIKey of [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate?

The InChIKey is QVRXRDGQSSJROL-CLJLMYBNSA-N. The full InChI is InChI=1S/C27H38O10S/c1-12-8-20(35-25(31)16(12)11-28)13(2)17-4-5-18-15-9-22-27(36-22)23(14(15)6-7-26(17,18)3)19(29)10-21(24(27)30)37-38(32,33)34/h13-15,17-18,20-24,28,30H,4-11H2,1-3H3,(H,32,33,34)/t13-,14-,15+,17?,18-,20+,21-,22+,23?,24-,26+,27+/m0/s1.

What are the key properties of [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate?

[(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate has a molecular weight of 554.66 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6S,7R,9R,11R,12S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate is sourced from PubChem (CID 88949013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).