[(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

C35H48O11 — CID 99569596

About [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 99569596) has the molecular formula C35H48O11 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 99569596
• Molecular Formula: C35H48O11
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.32
• IUPAC Name: [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)O[C@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H48O11/c1-19-29(44-20(2)37)30(41-5)31(45-21(3)38)32(43-19)46-24-10-14-34(18-36)23(16-24)7-8-27-26(34)11-13-33(4)25(12-15-35(27,33)40)22-6-9-28(39)42-17-22/h6,9,17-19,23-27,29-32,40H,7-8,10-16H2,1-5H3/t19-,23+,24-,25+,26+,27-,29+,30+,31+,32+,33-,34-,35-/m1/s1
• InChIKey: XTEZZAJMGDURLB-WCLCFVMTSA-N
• XLogP: 4.07
• TPSA: 147.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (CID 99569596) is [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is CO[C@@H]1[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@@]43O)C2)O[C@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is XTEZZAJMGDURLB-WCLCFVMTSA-N. The full InChI is InChI=1S/C35H48O11/c1-19-29(44-20(2)37)30(41-5)31(45-21(3)38)32(43-19)46-24-10-14-34(18-36)23(16-24)7-8-27-26(34)11-13-33(4)25(12-15-35(27,33)40)22-6-9-28(39)42-17-22/h6,9,17-19,23-27,29-32,40H,7-8,10-16H2,1-5H3/t19-,23+,24-,25+,26+,27-,29+,30+,31+,32+,33-,34-,35-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

[(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 644.76 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3R,5S,8R,9S,10R,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 99569596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).