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

C46H76O16 — CID 163101965

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

(3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 163101965) has the molecular formula C46H76O16 and a molecular weight of 885.10 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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: (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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: 163101965
• Molecular Formula: C46H76O16
• Molecular Weight: 885.10 g/mol
• Exact Mass: 884.51
• IUPAC Name: (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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: CC(C)=CCC[C@@](O)(CO)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C=O)CC[C@@H](O[C@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-39-35(54)33(52)27(49)19-57-39)37(28(50)20-58-41)61-40-36(55)34(53)32(51)24(3)59-40/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,37-,38+,39+,40-,41+,43+,44+,45-,46+/m0/s1
• InChIKey: AIRVFIJLSBMNRY-SQNMKAEFSA-N
• XLogP: 1.46
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.10
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 163101965) is (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 CC(C)=CCC[C@@](O)(CO)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C=O)CC[C@@H](O[C@H]4OC[C@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 AIRVFIJLSBMNRY-SQNMKAEFSA-N. The full InChI is InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-39-35(54)33(52)27(49)19-57-39)37(28(50)20-58-41)61-40-36(55)34(53)32(51)24(3)59-40/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34+,35+,36+,37-,38+,39+,40-,41+,43+,44+,45-,46+/m0/s1.

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

(3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 885.10 g/mol, XLogP of 1.46, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2R,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,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 163101965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).