(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C52H88O21 — CID 163025140

About (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163025140) has the molecular formula C52H88O21 and a molecular weight of 1049.25 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 163025140
• Molecular Formula: C52H88O21
• Molecular Weight: 1049.25 g/mol
• Exact Mass: 1048.58
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@]4(C)[C@H]([C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)C[C@]5(C)[C@H]4CC[C@H]4[C@]6(C)CC[C@@H](C(C)(C)O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6[C@@H](O)C[C@@]45C)C3(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C52H88O21/c1-21-32(56)36(60)40(64)45(68-21)71-27-20-67-44(39(63)35(27)59)72-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-46-41(65)37(61)34(58)26(18-53)70-46)31(49)23(54)16-51(28,8)52(29,9)17-25(42(50)47(30,2)3)69-43-38(62)33(57)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-,46-,49-,50-,51-,52+/m0/s1
• InChIKey: RDXCULXTGKDVSA-BABSUADLSA-N
• XLogP: -1.24
• TPSA: 336.83 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.25
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 163025140) is (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@]4(C)[C@H]([C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)C[C@]5(C)[C@H]4CC[C@H]4[C@]6(C)CC[C@@H](C(C)(C)O[C@@H]7O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6[C@@H](O)C[C@@]45C)C3(C)C)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is RDXCULXTGKDVSA-BABSUADLSA-N. The full InChI is InChI=1S/C52H88O21/c1-21-32(56)36(60)40(64)45(68-21)71-27-20-67-44(39(63)35(27)59)72-30-13-15-50(7)29-11-10-28-49(6)14-12-22(48(4,5)73-46-41(65)37(61)34(58)26(18-53)70-46)31(49)23(54)16-51(28,8)52(29,9)17-25(42(50)47(30,2)3)69-43-38(62)33(57)24(55)19-66-43/h21-46,53-65H,10-20H2,1-9H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45-,46-,49-,50-,51-,52+/m0/s1.

What are the key properties of (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1049.25 g/mol, XLogP of -1.24, 10 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-6-[[(3R,3aS,4S,5aS,5bR,7S,7aS,9S,11aS,11bS,13aS,13bS)-4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-7-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).