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

C40H66O12 — CID 10628802

About [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 10628802) has the molecular formula C40H66O12 and a molecular weight of 738.96 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 10628802
• Molecular Formula: C40H66O12
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.46
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H66O12/c1-20(17-24(43)34(47)37(6,7)48)23-11-12-26-38(23,8)15-13-27-39(9)16-14-29(50-22(3)42)36(4,5)28(39)18-30(40(26,27)10)52-35-33(46)32(45)31(44)25(51-35)19-49-21(2)41/h12,20,23-25,27-35,43-48H,11,13-19H2,1-10H3/t20-,23-,24+,25+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38-,39+,40-/m0/s1
• InChIKey: JUMRSGDJJITQFW-UANGLOFJSA-N
• XLogP: 3.41
• 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	738.96
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 10628802) is [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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@]4(C)C(=CC[C@H]4[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is JUMRSGDJJITQFW-UANGLOFJSA-N. The full InChI is InChI=1S/C40H66O12/c1-20(17-24(43)34(47)37(6,7)48)23-11-12-26-38(23,8)15-13-27-39(9)16-14-29(50-22(3)42)36(4,5)28(39)18-30(40(26,27)10)52-35-33(46)32(45)31(44)25(51-35)19-49-21(2)41/h12,20,23-25,27-35,43-48H,11,13-19H2,1-10H3/t20-,23-,24+,25+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38-,39+,40-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 738.96 g/mol, XLogP of 3.41, 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,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10628802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).