(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C46H74O20 — CID 100958808

About (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 100958808) has the molecular formula C46H74O20 and a molecular weight of 947.08 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 100958808
• Molecular Formula: C46H74O20
• Molecular Weight: 947.08 g/mol
• Exact Mass: 946.48
• IUPAC Name: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5=CC[C@H]([C@@H](C)O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@]5(C)CC[C@@H]43)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C46H74O20/c1-18(60-42-36(55)34(53)31(50)28(65-42)17-59-41-35(54)32(51)29(48)19(2)61-41)24-9-10-25-23-8-7-21-15-22(11-13-45(21,4)26(23)12-14-46(24,25)5)63-44-38(57)40(58-6)39(20(3)62-44)66-43-37(56)33(52)30(49)27(16-47)64-43/h7,10,18-20,22-24,26-44,47-57H,8-9,11-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-/m1/s1
• InChIKey: CBEJROSPGLWMSR-PQWLEYISSA-N
• XLogP: -1.77
• TPSA: 305.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.08
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 100958808) is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5=CC[C@H]([C@@H](C)O[C@@H]6O[C@H](CO[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@]5(C)CC[C@@H]43)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is CBEJROSPGLWMSR-PQWLEYISSA-N. The full InChI is InChI=1S/C46H74O20/c1-18(60-42-36(55)34(53)31(50)28(65-42)17-59-41-35(54)32(51)29(48)19(2)61-41)24-9-10-25-23-8-7-21-15-22(11-13-45(21,4)26(23)12-14-46(24,25)5)63-44-38(57)40(58-6)39(20(3)62-44)66-43-37(56)33(52)30(49)27(16-47)64-43/h7,10,18-20,22-24,26-44,47-57H,8-9,11-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45+,46-/m1/s1.

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

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 947.08 g/mol, XLogP of -1.77, 12 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-1-[(3S,8R,9S,10R,13R,17S)-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 100958808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).