[(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

C34H50O11 — CID 125029144

About [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 125029144) has the molecular formula C34H50O11 and a molecular weight of 634.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 125029144
• Molecular Formula: C34H50O11
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.34
• IUPAC Name: [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H50O11/c1-18-27(43-19(2)35)28(40-6)29(44-20(3)36)30(42-18)45-22-7-11-31(4)24-8-12-32(5)23(21-15-26(37)41-17-21)10-14-34(32,39)25(24)9-13-33(31,38)16-22/h15,18,22-25,27-30,38-39H,7-14,16-17H2,1-6H3/t18-,22+,23-,24+,25-,27-,28+,29+,30+,31+,32+,33+,34-/m0/s1
• InChIKey: QTKBDFJFNUTVKR-AHJCERBFSA-N
• XLogP: 3.37
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (CID 125029144) is [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is QTKBDFJFNUTVKR-AHJCERBFSA-N. The full InChI is InChI=1S/C34H50O11/c1-18-27(43-19(2)35)28(40-6)29(44-20(3)36)30(42-18)45-22-7-11-31(4)24-8-12-32(5)23(21-15-26(37)41-17-21)10-14-34(32,39)25(24)9-13-33(31,38)16-22/h15,18,22-25,27-30,38-39H,7-14,16-17H2,1-6H3/t18-,22+,23-,24+,25-,27-,28+,29+,30+,31+,32+,33+,34-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

[(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 634.76 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-5-acetyloxy-6-[[(3R,5R,8S,9R,10R,13R,14S,17S)-5,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 125029144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).