(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C41H70O14 — CID 162895631

About (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162895631) has the molecular formula C41H70O14 and a molecular weight of 787.00 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162895631
• Molecular Formula: C41H70O14
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.48
• IUPAC Name: (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12CO)CO
• InChI: InChI=1S/C41H70O14/c1-21(17-42)8-7-13-40(6,51)23-11-15-39(5)22(23)9-10-26-38(4)14-12-29(37(2,3)27(38)16-28(46)41(26,39)20-44)54-36-34(32(49)31(48)25(18-43)53-36)55-35-33(50)30(47)24(45)19-52-35/h8,22-36,42-51H,7,9-20H2,1-6H3/b21-8+/t22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,38-,39-,40+,41+/m1/s1
• InChIKey: QYSPKCFUBCTSNU-XGXLZXSHSA-N
• XLogP: 0.73
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 162895631) is (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is C/C(=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3C[C@H](O)[C@]12CO)CO.

What is the InChIKey of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is QYSPKCFUBCTSNU-XGXLZXSHSA-N. The full InChI is InChI=1S/C41H70O14/c1-21(17-42)8-7-13-40(6,51)23-11-15-39(5)22(23)9-10-26-38(4)14-12-29(37(2,3)27(38)16-28(46)41(26,39)20-44)54-36-34(32(49)31(48)25(18-43)53-36)55-35-33(50)30(47)24(45)19-52-35/h8,22-36,42-51H,7,9-20H2,1-6H3/b21-8+/t22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36+,38-,39-,40+,41+/m1/s1.

What are the key properties of (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 787.00 g/mol, XLogP of 0.73, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162895631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).