[(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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

C34H50O10 — CID 99601400

About [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 99601400) has the molecular formula C34H50O10 and a molecular weight of 618.76 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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: 99601400
• Molecular Formula: C34H50O10
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.34
• IUPAC Name: [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H50O10/c1-18-28(42-19(2)35)29(39-6)30(43-20(3)36)31(41-18)44-23-9-12-32(4)22(16-23)7-8-26-25(32)10-13-33(5)24(11-14-34(26,33)38)21-15-27(37)40-17-21/h15,18,22-26,28-31,38H,7-14,16-17H2,1-6H3/t18-,22-,23+,24-,25+,26-,28+,29+,30+,31+,32+,33-,34-/m1/s1
• InChIKey: UZHWCCDWGARVHN-IJEVJCGDSA-N
• XLogP: 4.25
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 99601400) is [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 UZHWCCDWGARVHN-IJEVJCGDSA-N. The full InChI is InChI=1S/C34H50O10/c1-18-28(42-19(2)35)29(39-6)30(43-20(3)36)31(41-18)44-23-9-12-32(4)22(16-23)7-8-26-25(32)10-13-33(5)24(11-14-34(26,33)38)21-15-27(37)40-17-21/h15,18,22-26,28-31,38H,7-14,16-17H2,1-6H3/t18-,22-,23+,24-,25+,26-,28+,29+,30+,31+,32+,33-,34-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 618.76 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-5-acetyloxy-6-[[(3S,5R,8R,9S,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 99601400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).