[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C40H68O12 — CID 102062689

About [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 102062689) has the molecular formula C40H68O12 and a molecular weight of 740.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 102062689
• Molecular Formula: C40H68O12
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.47
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@@H]4[C@H]([C@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)CC[C@@]4(C)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H68O12/c1-20(17-25(43)34(47)37(6,7)48)23-13-16-39(9)24(23)11-12-27-38(8)15-14-29(50-22(3)42)36(4,5)28(38)18-30(40(27,39)10)52-35-33(46)32(45)31(44)26(51-35)19-49-21(2)41/h20,23-35,43-48H,11-19H2,1-10H3/t20-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38-,39-,40+/m1/s1
• InChIKey: NEMINBFYERXCCX-NULFYWCDSA-N
• XLogP: 3.49
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 102062689) is [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@@H]4[C@H]([C@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)CC[C@@]4(C)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is NEMINBFYERXCCX-NULFYWCDSA-N. The full InChI is InChI=1S/C40H68O12/c1-20(17-25(43)34(47)37(6,7)48)23-13-16-39(9)24(23)11-12-27-38(8)15-14-29(50-22(3)42)36(4,5)28(38)18-30(40(27,39)10)52-35-33(46)32(45)31(44)26(51-35)19-49-21(2)41/h20,23-35,43-48H,11-19H2,1-10H3/t20-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,38-,39-,40+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 740.97 g/mol, XLogP of 3.49, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102062689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).