(2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C52H90O24 — CID 118241625

About (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 118241625) has the molecular formula C52H90O24 and a molecular weight of 1099.27 g/mol. Its IUPAC name is (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 118241625
• Molecular Formula: C52H90O24
• Molecular Weight: 1099.27 g/mol
• Exact Mass: 1098.58
• IUPAC Name: (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOC[C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C(O)[C@@H]4O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)[C@]12C
• InChI: InChI=1S/C52H90O24/c1-5-8-23(2)25-10-11-26-35-27(16-34(52(25,26)4)68-13-14-69-48-45(66)42(63)47(32(20-56)74-48)76-50-44(65)40(61)37(58)30(18-54)73-50)51(3)12-7-6-9-24(51)15-28(35)70-22-67-21-33-38(59)41(62)46(31(19-55)71-33)75-49-43(64)39(60)36(57)29(17-53)72-49/h23-50,53-66H,5-22H2,1-4H3/t23-,24+,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-/m1/s1
• InChIKey: HGUQOZDBFAGICZ-GRJKVFEKSA-N
• XLogP: -3.26
• TPSA: 375.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.27
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 118241625) is (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCOC[C@@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C(O)[C@@H]4O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]3OC(CO)[C@@H](O[C@H]4OC(CO)[C@@H](O)[C@H](O)C4O)[C@H](O)C3O)[C@]12C.

What is the InChIKey of (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HGUQOZDBFAGICZ-GRJKVFEKSA-N. The full InChI is InChI=1S/C52H90O24/c1-5-8-23(2)25-10-11-26-35-27(16-34(52(25,26)4)68-13-14-69-48-45(66)42(63)47(32(20-56)74-48)76-50-44(65)40(61)37(58)30(18-54)73-50)51(3)12-7-6-9-24(51)15-28(35)70-22-67-21-33-38(59)41(62)46(31(19-55)71-33)75-49-43(64)39(60)36(57)29(17-53)72-49/h23-50,53-66H,5-22H2,1-4H3/t23-,24+,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-/m1/s1.

What are the key properties of (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1099.27 g/mol, XLogP of -3.26, 21 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S)-2-[(3S,5S,6S)-6-[[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxymethoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118241625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).