(2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C60H100O28 — CID 89043910

About (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 89043910) has the molecular formula C60H100O28 and a molecular weight of 1269.43 g/mol. Its IUPAC name is (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 89043910
• Molecular Formula: C60H100O28
• Molecular Weight: 1269.43 g/mol
• Exact Mass: 1268.64
• IUPAC Name: (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1O[C@@H](OC2C(O)[C@H](O)C(CO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)O[C@H]2OC[C@@]23CC[C@]4(C)C(=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC(CO[C@@H]8OC(CO)[C@@H](O)C(O)C8O)[C@@H](O)C(O)C7O)C(C)(C)C6CC[C@]54C)C2CC(C)(C)[C@@H](O)[C@@H]3O)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C60H100O28/c1-23-33(63)38(68)45(75)52(82-23)88-47-42(72)37(67)29(21-80-51-44(74)40(70)35(65)27(19-62)84-51)86-54(47)81-22-60-16-15-58(7)24(25(60)17-55(2,3)48(77)49(60)78)9-10-31-57(6)13-12-32(56(4,5)30(57)11-14-59(31,58)8)87-53-46(76)41(71)36(66)28(85-53)20-79-50-43(73)39(69)34(64)26(18-61)83-50/h9,23,25-54,61-78H,10-22H2,1-8H3/t23?,25?,26?,27?,28?,29?,30?,31?,32-,33-,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49-,50+,51+,52-,53-,54+,57-,58+,59+,60-/m0/s1
• InChIKey: AJRRWOVCBHARFJ-ONXFRDMESA-N
• XLogP: -4.77
• TPSA: 456.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.43
LogP ≤ 5	-4.77
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 89043910) is (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1O[C@@H](OC2C(O)[C@H](O)C(CO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)O[C@H]2OC[C@@]23CC[C@]4(C)C(=CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC(CO[C@@H]8OC(CO)[C@@H](O)C(O)C8O)[C@@H](O)C(O)C7O)C(C)(C)C6CC[C@]54C)C2CC(C)(C)[C@@H](O)[C@@H]3O)C(O)C(O)[C@H]1O.

What is the InChIKey of (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is AJRRWOVCBHARFJ-ONXFRDMESA-N. The full InChI is InChI=1S/C60H100O28/c1-23-33(63)38(68)45(75)52(82-23)88-47-42(72)37(67)29(21-80-51-44(74)40(70)35(65)27(19-62)84-51)86-54(47)81-22-60-16-15-58(7)24(25(60)17-55(2,3)48(77)49(60)78)9-10-31-57(6)13-12-32(56(4,5)30(57)11-14-59(31,58)8)87-53-46(76)41(71)36(66)28(85-53)20-79-50-43(73)39(69)34(64)26(18-61)83-50/h9,23,25-54,61-78H,10-22H2,1-8H3/t23?,25?,26?,27?,28?,29?,30?,31?,32-,33-,34+,35+,36+,37+,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49-,50+,51+,52-,53-,54+,57-,58+,59+,60-/m0/s1.

What are the key properties of (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1269.43 g/mol, XLogP of -4.77, 15 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(2R,5S)-2-[[(3R,4R,4aR,6aS,6bR,10S,12aR)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 89043910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).