(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C52H86O22 — CID 171120317

About (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 171120317) has the molecular formula C52H86O22 and a molecular weight of 1063.24 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 171120317
• Molecular Formula: C52H86O22
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.56
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@@H]6[C@@H]([C@@](O)(C/C=C/C(C)(C)O)CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C52H86O22/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(66,15-8-14-47(2,3)65)23-69-44-39(63)37(61)35(59)29(19-53)71-44/h8,14,22,24-46,53,55-66H,9-13,15-21,23H2,1-7H3/b14-8+/t24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,49+,50+,51+,52+/m0/s1
• InChIKey: LLSSHCNHLOBXSV-SGYFHSMVSA-N
• XLogP: -1.75
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 171120317) is (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@@H]6[C@@H]([C@@](O)(C/C=C/C(C)(C)O)CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is LLSSHCNHLOBXSV-SGYFHSMVSA-N. The full InChI is InChI=1S/C52H86O22/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(66,15-8-14-47(2,3)65)23-69-44-39(63)37(61)35(59)29(19-53)71-44/h8,14,22,24-46,53,55-66H,9-13,15-21,23H2,1-7H3/b14-8+/t24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,49+,50+,51+,52+/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 1063.24 g/mol, XLogP of -1.75, 15 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 171120317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).