[(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C54H84O32S3 — CID 22832920

About [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 22832920) has the molecular formula C54H84O32S3 and a molecular weight of 1341.43 g/mol. Its IUPAC name is [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 22832920
• Molecular Formula: C54H84O32S3
• Molecular Weight: 1341.43 g/mol
• Exact Mass: 1340.41
• IUPAC Name: [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3C(C)O[C@@H](OC4C(O)[C@H](OS(=O)(=O)O)CO[C@H]4O[C@H]4CC[C@]5(C)C6CCC78C(=O)O[C@@](C)(CC(=O)CC(C)C)[C@H]7C(=O)C[C@@]8(C)C6=CC[C@H]5C4(C)C)C(O)C3O)OC(COS(=O)(=O)O)[C@H]2O)OC(COS(=O)(=O)O)[C@H]1O
• InChI: InChI=1S/C54H84O32S3/c1-22(2)16-24(55)17-53(8)44-27(56)18-52(7)26-10-11-31-50(4,5)32(13-14-51(31,6)25(26)12-15-54(44,52)49(64)85-53)81-48-43(35(59)30(19-75-48)86-89(71,72)73)84-45-37(61)36(60)40(23(3)78-45)82-47-39(63)42(34(58)29(80-47)21-77-88(68,69)70)83-46-38(62)41(74-9)33(57)28(79-46)20-76-87(65,66)67/h10,22-23,25,28-48,57-63H,11-21H2,1-9H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)/t23?,25?,28?,29?,30-,31+,32+,33-,34-,35?,36?,37?,38?,39?,40-,41?,42?,43?,44-,45+,46+,47+,48+,51-,52+,53+,54?/m1/s1
• InChIKey: CEMJJEHGFGIXGV-QEXNCMMQSA-N
• XLogP: -1.47
• TPSA: 475.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.43
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 22832920) is [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3C(C)O[C@@H](OC4C(O)[C@H](OS(=O)(=O)O)CO[C@H]4O[C@H]4CC[C@]5(C)C6CCC78C(=O)O[C@@](C)(CC(=O)CC(C)C)[C@H]7C(=O)C[C@@]8(C)C6=CC[C@H]5C4(C)C)C(O)C3O)OC(COS(=O)(=O)O)[C@H]2O)OC(COS(=O)(=O)O)[C@H]1O.

What is the InChIKey of [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is CEMJJEHGFGIXGV-QEXNCMMQSA-N. The full InChI is InChI=1S/C54H84O32S3/c1-22(2)16-24(55)17-53(8)44-27(56)18-52(7)26-10-11-31-50(4,5)32(13-14-51(31,6)25(26)12-15-54(44,52)49(64)85-53)81-48-43(35(59)30(19-75-48)86-89(71,72)73)84-45-37(61)36(60)40(23(3)78-45)82-47-39(63)42(34(58)29(80-47)21-77-88(68,69)70)83-46-38(62)41(74-9)33(57)28(79-46)20-76-87(65,66)67/h10,22-23,25,28-48,57-63H,11-21H2,1-9H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)/t23?,25?,28?,29?,30-,31+,32+,33-,34-,35?,36?,37?,38?,39?,40-,41?,42?,43?,44-,45+,46+,47+,48+,51-,52+,53+,54?/m1/s1.

What are the key properties of [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1341.43 g/mol, XLogP of -1.47, 21 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-6-[(3S,6S)-4,5-dihydroxy-6-[(2S,5R)-4-hydroxy-2-[[(2S,5S,6S,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 22832920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).