[(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C54H74O6 — CID 10941826

About [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 10941826) has the molecular formula C54H74O6 and a molecular weight of 819.18 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
• PubChem CID: 10941826
• Molecular Formula: C54H74O6
• Molecular Weight: 819.18 g/mol
• Exact Mass: 818.55
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@H]5O[C@@H](C)[C@H](OC(=O)c6ccccc6)[C@@H](OCc6ccccc6)[C@H]5OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C54H74O6/c1-36(2)17-16-18-37(3)45-27-28-46-44-26-25-42-33-43(29-31-53(42,5)47(44)30-32-54(45,46)6)59-52-50(57-35-40-21-12-8-13-22-40)49(56-34-39-19-10-7-11-20-39)48(38(4)58-52)60-51(55)41-23-14-9-15-24-41/h7-15,19-24,36-38,42-50,52H,16-18,25-35H2,1-6H3/t37-,38+,42?,43+,44+,45-,46+,47+,48+,49-,50-,52-,53+,54-/m1/s1
• InChIKey: CPRRSKLOTPFFBZ-HQTQSSFYSA-N
• XLogP: 12.63
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.18
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 10941826) is [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@H]5O[C@@H](C)[C@H](OC(=O)c6ccccc6)[C@@H](OCc6ccccc6)[C@H]5OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

The InChIKey is CPRRSKLOTPFFBZ-HQTQSSFYSA-N. The full InChI is InChI=1S/C54H74O6/c1-36(2)17-16-18-37(3)45-27-28-46-44-26-25-42-33-43(29-31-53(42,5)47(44)30-32-54(45,46)6)59-52-50(57-35-40-21-12-8-13-22-40)49(56-34-39-19-10-7-11-20-39)48(38(4)58-52)60-51(55)41-23-14-9-15-24-41/h7-15,19-24,36-38,42-50,52H,16-18,25-35H2,1-6H3/t37-,38+,42?,43+,44+,45-,46+,47+,48+,49-,50-,52-,53+,54-/m1/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?

[(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 819.18 g/mol, XLogP of 12.63, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-6-[[(3S,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]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 10941826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).