[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate

C42H70O13 — CID 53260645

About [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate (PubChem CID 53260645) has the molecular formula C42H70O13 and a molecular weight of 783.01 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate
• PubChem CID: 53260645
• Molecular Formula: C42H70O13
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.48
• IUPAC Name: [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](OC2CC[C@]3(C)C4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@H]5O)C5C([C@]6(C)CCC(C(C)(C)O)O6)CC[C@]5(C)C4CCC3C2(C)C)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H70O13/c1-20-31(44)33(46)35(48)36(51-20)52-25-18-24-22(41(8)15-12-23(30(25)41)42(9)17-14-29(55-42)39(5,6)49)10-11-27-38(3,4)28(13-16-40(24,27)7)54-37-34(47)32(45)26(53-37)19-50-21(2)43/h20,22-37,44-49H,10-19H2,1-9H3/t20-,22?,23?,24?,25+,26-,27?,28?,29?,30?,31-,32-,33-,34+,35+,36-,37-,40+,41+,42-/m0/s1
• InChIKey: IAHWYNZJQDLXAP-WKEHBOMZSA-N
• XLogP: 3.21
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate (CID 53260645) is [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](OC2CC[C@]3(C)C4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@H](O)[C@H]5O)C5C([C@]6(C)CCC(C(C)(C)O)O6)CC[C@]5(C)C4CCC3C2(C)C)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate?

The InChIKey is IAHWYNZJQDLXAP-WKEHBOMZSA-N. The full InChI is InChI=1S/C42H70O13/c1-20-31(44)33(46)35(48)36(51-20)52-25-18-24-22(41(8)15-12-23(30(25)41)42(9)17-14-29(55-42)39(5,6)49)10-11-27-38(3,4)28(13-16-40(24,27)7)54-37-34(47)32(45)26(53-37)19-50-21(2)43/h20,22-37,44-49H,10-19H2,1-9H3/t20-,22?,23?,24?,25+,26-,27?,28?,29?,30?,31-,32-,33-,34+,35+,36-,37-,40+,41+,42-/m0/s1.

What are the key properties of [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate?

[(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate has a molecular weight of 783.01 g/mol, XLogP of 3.21, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[(10R,12R,14R)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-12-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 53260645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).