(2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane

C54H76O5 — CID 11072833

About (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 11072833) has the molecular formula C54H76O5 and a molecular weight of 805.20 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
• PubChem CID: 11072833
• Molecular Formula: C54H76O5
• Molecular Weight: 805.20 g/mol
• Exact Mass: 804.57
• IUPAC Name: (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@@H](C)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@H]5OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C54H76O5/c1-37(2)17-16-18-38(3)46-27-28-47-45-26-25-43-33-44(29-31-53(43,5)48(45)30-32-54(46,47)6)59-52-51(57-36-42-23-14-9-15-24-42)50(56-35-41-21-12-8-13-22-41)49(39(4)58-52)55-34-40-19-10-7-11-20-40/h7-15,19-24,37-39,43-52H,16-18,25-36H2,1-6H3/t38-,39+,43+,44+,45+,46-,47+,48+,49+,50-,51-,52-,53+,54-/m1/s1
• InChIKey: WDKIGEZEXULORT-YATJVTRVSA-N
• XLogP: 12.99
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.20
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane?

The IUPAC name of (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane (CID 11072833) is (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane.

What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane?

The canonical SMILES for (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@@H](C)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@H]5OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane?

The InChIKey is WDKIGEZEXULORT-YATJVTRVSA-N. The full InChI is InChI=1S/C54H76O5/c1-37(2)17-16-18-38(3)46-27-28-47-45-26-25-43-33-44(29-31-53(43,5)48(45)30-32-54(46,47)6)59-52-51(57-36-42-23-14-9-15-24-42)50(56-35-41-21-12-8-13-22-41)49(39(4)58-52)55-34-40-19-10-7-11-20-40/h7-15,19-24,37-39,43-52H,16-18,25-36H2,1-6H3/t38-,39+,43+,44+,45+,46-,47+,48+,49+,50-,51-,52-,53+,54-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane?

(2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 805.20 g/mol, XLogP of 12.99, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 11072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).