(2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C61H104O27 — CID 159354057

About (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 159354057) has the molecular formula C61H104O27 and a molecular weight of 1269.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 159354057
• Molecular Formula: C61H104O27
• Molecular Weight: 1269.48 g/mol
• Exact Mass: 1268.68
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C61H104O27/c1-25(10-14-39(58(5,6)78)87-56-51(88-55-50(77)47(74)44(71)34(22-64)84-55)48(75)45(72)35(85-56)24-80-52-41(68)26(2)40(67)32(20-62)82-52)28-16-17-59(7)36-13-11-29-30(61(36,9)37(66)19-60(28,59)8)12-15-38(57(29,3)4)86-54-42(69)31(65)18-27(81-54)23-79-53-49(76)46(73)43(70)33(21-63)83-53/h11,25-28,30-56,62-78H,10,12-24H2,1-9H3/t25-,26+,27+,28?,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+,55-,56+,59+,60-,61+/m1/s1
• InChIKey: LHRRLMVCZDIMID-GOZSQTRKSA-N
• XLogP: -3.10
• TPSA: 436.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.48
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 159354057) is (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](O[C@H](CC[C@@H](C)C3CC[C@@]4(C)C5CC=C6C(CC[C@H](O[C@@H]7O[C@H](CO[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@H](O)C[C@]34C)C(C)(C)O)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LHRRLMVCZDIMID-GOZSQTRKSA-N. The full InChI is InChI=1S/C61H104O27/c1-25(10-14-39(58(5,6)78)87-56-51(88-55-50(77)47(74)44(71)34(22-64)84-55)48(75)45(72)35(85-56)24-80-52-41(68)26(2)40(67)32(20-62)82-52)28-16-17-59(7)36-13-11-29-30(61(36,9)37(66)19-60(28,59)8)12-15-38(57(29,3)4)86-54-42(69)31(65)18-27(81-54)23-79-53-49(76)46(73)43(70)33(21-63)83-53/h11,25-28,30-56,62-78H,10,12-24H2,1-9H3/t25-,26+,27+,28?,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+,55-,56+,59+,60-,61+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1269.48 g/mol, XLogP of -3.10, 20 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[[(2S,4S,5R,6R)-6-[[(3S,9R,11R,13R,14S)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 159354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).