(3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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

C46H74O17 — CID 125463323

About (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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

(3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 125463323) has the molecular formula C46H74O17 and a molecular weight of 899.08 g/mol. Its IUPAC name is (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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: (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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: 125463323
• Molecular Formula: C46H74O17
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.49
• IUPAC Name: (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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: CC(C)=C[C@@H]1C[C@@](O)([C@@H]2CC[C@@]3(C)[C@@H]2CC[C@H]2[C@]4(C=O)CC[C@@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@@]23C)[C@H](O)O1
• InChI: InChI=1S/C46H74O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-41,48-56H,8-15,17-19H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,43+,44+,45+,46-/m1/s1
• InChIKey: JJURGRVZASRDDE-YLVHOULWSA-N
• XLogP: 0.79
• TPSA: 263.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 125463323) is (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 CC(C)=C[C@@H]1C[C@@](O)([C@@H]2CC[C@@]3(C)[C@@H]2CC[C@H]2[C@]4(C=O)CC[C@@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@H]4CC[C@@]23C)[C@H](O)O1.

What is the InChIKey of (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 JJURGRVZASRDDE-YLVHOULWSA-N. The full InChI is InChI=1S/C46H74O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-41,48-56H,8-15,17-19H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35-,36+,37+,38+,39+,40+,41-,43+,44+,45+,46-/m1/s1.

What are the key properties of (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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?

(3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 899.08 g/mol, XLogP of 0.79, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8S,9R,10R,13R,14S,17R)-17-[(2R,3R,5S)-2,3-dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[(2S,3S,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4S,5S)-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 125463323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).