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

C53H90O24 — CID 163321619

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

(2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 163321619) has the molecular formula C53H90O24 and a molecular weight of 1111.28 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol
• PubChem CID: 163321619
• Molecular Formula: C53H90O24
• Molecular Weight: 1111.28 g/mol
• Exact Mass: 1110.58
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
• InChI: InChI=1S/C53H90O24/c1-21(9-13-31(50(4,5)69)75-48-43(38(63)33(58)26(19-55)72-48)76-47-42(67)37(62)39(64)44(68)77-47)22-15-16-51(6)28-12-10-23-24(53(28,8)29(56)17-52(22,51)7)11-14-30(49(23,2)3)74-46-41(66)36(61)34(59)27(73-46)20-70-45-40(65)35(60)32(57)25(18-54)71-45/h10,21-22,24-48,54-69H,9,11-20H2,1-8H3/t21-,22-,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+,51+,52-,53+/m1/s1
• InChIKey: FTPLYAGNNJFFBE-ZDTIBEPBSA-N
• XLogP: -3.27
• TPSA: 397.52 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.28
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	16
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 (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol (CID 163321619) is (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol.

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

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C.

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

The InChIKey is FTPLYAGNNJFFBE-ZDTIBEPBSA-N. The full InChI is InChI=1S/C53H90O24/c1-21(9-13-31(50(4,5)69)75-48-43(38(63)33(58)26(19-55)72-48)76-47-42(67)37(62)39(64)44(68)77-47)22-15-16-51(6)28-12-10-23-24(53(28,8)29(56)17-52(22,51)7)11-14-30(49(23,2)3)74-46-41(66)36(61)34(59)27(73-46)20-70-45-40(65)35(60)32(57)25(18-54)71-45/h10,21-22,24-48,54-69H,9,11-20H2,1-8H3/t21-,22-,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+,51+,52-,53+/m1/s1.

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

(2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 1111.28 g/mol, XLogP of -3.27, 16 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 163321619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).