(2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

C53H84O24 — CID 23427351

About (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

(2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (PubChem CID 23427351) has the molecular formula C53H84O24 and a molecular weight of 1105.23 g/mol. Its IUPAC name is (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

Molecular Properties

• Compound Name: (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
• PubChem CID: 23427351
• Molecular Formula: C53H84O24
• Molecular Weight: 1105.23 g/mol
• Exact Mass: 1104.54
• IUPAC Name: (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
• SMILES: CC1OC(OC2C(O[C@H]3CC[C@]4(C)C5=CC(O)C67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)C5CCC4C3(C)C)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C53H84O24/c1-21-40(74-44-38(64)35(61)32(58)25(19-55)71-44)36(62)39(65)42(69-21)75-41-33(59)26(72-43-37(63)34(60)31(57)24(18-54)70-43)20-68-45(41)73-29-12-14-49(6)23-17-28(56)53-46(66)77-51(8,30-11-13-47(2,3)76-30)52(53,67)16-15-50(53,7)22(23)9-10-27(49)48(29,4)5/h17,21-22,24-45,54-65,67H,9-16,18-20H2,1-8H3/t21?,22?,24?,25?,26?,27?,28?,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,49+,50-,51-,52-,53?/m0/s1
• InChIKey: XTVRPIVBCYUSAS-XPYBWDBTSA-N
• XLogP: -2.75
• TPSA: 372.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.23
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The IUPAC name of (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one (CID 23427351) is (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one.

What is the SMILES notation for (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The canonical SMILES for (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is CC1OC(OC2C(O[C@H]3CC[C@]4(C)C5=CC(O)C67C(=O)O[C@@](C)([C@H]8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)C5CCC4C3(C)C)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

The InChIKey is XTVRPIVBCYUSAS-XPYBWDBTSA-N. The full InChI is InChI=1S/C53H84O24/c1-21-40(74-44-38(64)35(61)32(58)25(19-55)71-44)36(62)39(65)42(69-21)75-41-33(59)26(72-43-37(63)34(60)31(57)24(18-54)70-43)20-68-45(41)73-29-12-14-49(6)23-17-28(56)53-46(66)77-51(8,30-11-13-47(2,3)76-30)52(53,67)16-15-50(53,7)22(23)9-10-27(49)48(29,4)5/h17,21-22,24-45,54-65,67H,9-16,18-20H2,1-8H3/t21?,22?,24?,25?,26?,27?,28?,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,49+,50-,51-,52-,53?/m0/s1.

What are the key properties of (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one?

(2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one has a molecular weight of 1105.23 g/mol, XLogP of -2.75, 11 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S,10S,13S,16S)-16-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one is sourced from PubChem (CID 23427351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).