(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C59H92O24 — CID 162852317

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162852317) has the molecular formula C59H92O24 and a molecular weight of 1185.36 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162852317
• Molecular Formula: C59H92O24
• Molecular Weight: 1185.36 g/mol
• Exact Mass: 1184.60
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: Cc1c(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1C2
• InChI: InChI=1S/C59H92O24/c1-23(22-74-53-45(69)43(67)40(64)35(20-60)79-53)8-9-28-10-11-29-18-34-32-13-12-30-19-31(14-16-58(30,6)33(32)15-17-59(34,7)37(29)24(28)2)78-57-52(83-55-47(71)42(66)39(63)26(4)76-55)49(73)51(36(21-61)80-57)82-56-48(72)44(68)50(27(5)77-56)81-54-46(70)41(65)38(62)25(3)75-54/h10-12,23,25-27,31-36,38-57,60-73H,8-9,13-22H2,1-7H3/t23-,25+,26+,27+,31+,32-,33+,34+,35-,36-,38+,39+,40-,41-,42-,43+,44?,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,59+/m1/s1
• InChIKey: CYFJCUJSESUOLZ-QUUXSUMNSA-N
• XLogP: -1.90
• TPSA: 375.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.36
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162852317) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is Cc1c(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1C2.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is CYFJCUJSESUOLZ-QUUXSUMNSA-N. The full InChI is InChI=1S/C59H92O24/c1-23(22-74-53-45(69)43(67)40(64)35(20-60)79-53)8-9-28-10-11-29-18-34-32-13-12-30-19-31(14-16-58(30,6)33(32)15-17-59(34,7)37(29)24(28)2)78-57-52(83-55-47(71)42(66)39(63)26(4)76-55)49(73)51(36(21-61)80-57)82-56-48(72)44(68)50(27(5)77-56)81-54-46(70)41(65)38(62)25(3)75-54/h10-12,23,25-27,31-36,38-57,60-73H,8-9,13-22H2,1-7H3/t23-,25+,26+,27+,31+,32-,33+,34+,35-,36-,38+,39+,40-,41-,42-,43+,44?,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,59+/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1185.36 g/mol, XLogP of -1.90, 16 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-6-[[(2S,4aR,4bS,6aS,11aS,11bR)-4a,6a,7-trimethyl-8-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162852317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).