[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate

C50H82O18 — CID 100931591

About [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate (PubChem CID 100931591) has the molecular formula C50H82O18 and a molecular weight of 971.19 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
• PubChem CID: 100931591
• Molecular Formula: C50H82O18
• Molecular Weight: 971.19 g/mol
• Exact Mass: 970.55
• IUPAC Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3(C)[C@H]4CC[C@@]5(C)[C@H]([C@H](C)C[C@@H](C=C(C)C)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C50H82O18/c1-22(2)17-26(64-44-41(60)38(57)35(54)24(4)62-44)18-23(3)27-13-15-49(9)28-11-12-32-47(6,7)33(67-46-43(63-25(5)53)40(59)37(56)31(21-52)66-46)19-34(50(32,10)29(28)14-16-48(27,49)8)68-45-42(61)39(58)36(55)30(20-51)65-45/h11,17,23-24,26-27,29-46,51-52,54-61H,12-16,18-21H2,1-10H3/t23-,24+,26-,27+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,48+,49-,50-/m1/s1
• InChIKey: RDRVMNRHGMYFAG-GPDLYNEESA-N
• XLogP: 1.35
• TPSA: 283.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.19
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate (CID 100931591) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]3(C)[C@H]4CC[C@@]5(C)[C@H]([C@H](C)C[C@@H](C=C(C)C)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

The InChIKey is RDRVMNRHGMYFAG-GPDLYNEESA-N. The full InChI is InChI=1S/C50H82O18/c1-22(2)17-26(64-44-41(60)38(57)35(54)24(4)62-44)18-23(3)27-13-15-49(9)28-11-12-32-47(6,7)33(67-46-43(63-25(5)53)40(59)37(56)31(21-52)66-46)19-34(50(32,10)29(28)14-16-48(27,49)8)68-45-42(61)39(58)36(55)30(20-51)65-45/h11,17,23-24,26-27,29-46,51-52,54-61H,12-16,18-21H2,1-10H3/t23-,24+,26-,27+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,48+,49-,50-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate?

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate has a molecular weight of 971.19 g/mol, XLogP of 1.35, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,3S,5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,4S)-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhept-5-en-2-yl]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 100931591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).