3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C55H90O25 — CID 10351292

About 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 10351292) has the molecular formula C55H90O25 and a molecular weight of 1151.30 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 10351292
• Molecular Formula: C55H90O25
• Molecular Weight: 1151.30 g/mol
• Exact Mass: 1150.58
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3CCC4C(C)(C)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)C5O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CC(O)C12
• InChI: InChI=1S/C55H90O25/c1-23(2)9-8-14-55(7,80-50-46(71)42(67)40(65)31(77-50)22-73-48-44(69)38(63)29(20-57)74-48)25-12-15-54(6)24-10-11-32-52(3,4)33(13-16-53(32,5)26(24)17-27(58)36(25)54)78-51-47(43(68)37(62)28(19-56)75-51)79-49-45(70)41(66)39(64)30(76-49)21-72-35(61)18-34(59)60/h9,24-33,36-51,56-58,62-71H,8,10-22H2,1-7H3,(H,59,60)/t24?,25?,26?,27?,28-,29-,30-,31-,32?,33?,36?,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47?,48-,49+,50+,51+,53?,54+,55?/m1/s1
• InChIKey: DVELVEPJPICZRR-QPEBALSBSA-N
• XLogP: -1.93
• TPSA: 400.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.30
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 10351292) is 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3CCC4C(C)(C)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)C5O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CC(O)C12.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is DVELVEPJPICZRR-QPEBALSBSA-N. The full InChI is InChI=1S/C55H90O25/c1-23(2)9-8-14-55(7,80-50-46(71)42(67)40(65)31(77-50)22-73-48-44(69)38(63)29(20-57)74-48)25-12-15-54(6)24-10-11-32-52(3,4)33(13-16-53(32,5)26(24)17-27(58)36(25)54)78-51-47(43(68)37(62)28(19-56)75-51)79-49-45(70)41(66)39(64)30(76-49)21-72-35(61)18-34(59)60/h9,24-33,36-51,56-58,62-71H,8,10-22H2,1-7H3,(H,59,60)/t24?,25?,26?,27?,28-,29-,30-,31-,32?,33?,36?,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47?,48-,49+,50+,51+,53?,54+,55?/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1151.30 g/mol, XLogP of -1.93, 19 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[(2R,4S,5S,6R)-2-[[(14S)-17-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 10351292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).