(4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C35H56O15 — CID 102341648

About (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 102341648) has the molecular formula C35H56O15 and a molecular weight of 716.82 g/mol. Its IUPAC name is (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

• Compound Name: (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
• PubChem CID: 102341648
• Molecular Formula: C35H56O15
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.36
• IUPAC Name: (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]34C)[C@H]1CC[C@@]2(O)[C@@H]1COC(=O)C1
• InChI: InChI=1S/C35H56O15/c1-32-7-3-17(47-30-28(43)26(41)29(22(14-37)49-30)50-31-27(42)25(40)24(39)21(13-36)48-31)12-34(32,44)9-4-18-19(32)5-8-33(2)20(18)6-10-35(33,45)16-11-23(38)46-15-16/h16-22,24-31,36-37,39-45H,3-15H2,1-2H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+/m0/s1
• InChIKey: BMBWCNFQBKDZED-SEWAPLDOSA-N
• XLogP: -1.55
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The IUPAC name of (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 102341648) is (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

What is the SMILES notation for (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The canonical SMILES for (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]34C)[C@H]1CC[C@@]2(O)[C@@H]1COC(=O)C1.

What is the InChIKey of (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The InChIKey is BMBWCNFQBKDZED-SEWAPLDOSA-N. The full InChI is InChI=1S/C35H56O15/c1-32-7-3-17(47-30-28(43)26(41)29(22(14-37)49-30)50-31-27(42)25(40)24(39)21(13-36)48-31)12-34(32,44)9-4-18-19(32)5-8-33(2)20(18)6-10-35(33,45)16-11-23(38)46-15-16/h16-22,24-31,36-37,39-45H,3-15H2,1-2H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+/m0/s1.

What are the key properties of (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

(4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 716.82 g/mol, XLogP of -1.55, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3S,5R,8R,9S,10R,13S,14R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,17-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 102341648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).