[(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C44H74O13 — CID 73353714

About [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 73353714) has the molecular formula C44H74O13 and a molecular weight of 811.06 g/mol. Its IUPAC name is [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 73353714
• Molecular Formula: C44H74O13
• Molecular Weight: 811.06 g/mol
• Exact Mass: 810.51
• IUPAC Name: [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)C[C@@H]4[C@@H](/C(C)=C/CCC(C)(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C44H74O13/c1-21(13-12-16-40(5,6)52)25-14-17-43(10)26(25)19-27(56-38-34(50)32(48)30(46)22(2)53-38)36-42(9)20-28(57-39-35(51)33(49)31(47)23(3)54-39)37(55-24(4)45)41(7,8)29(42)15-18-44(36,43)11/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3/b21-13+/t22-,23-,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,42+,43-,44-/m1/s1
• InChIKey: KVVWOEVABSSLIR-HOPICNPQSA-N
• XLogP: 3.75
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.06
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 73353714) is [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)[C@H]3[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)C[C@@H]4[C@@H](/C(C)=C/CCC(C)(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is KVVWOEVABSSLIR-HOPICNPQSA-N. The full InChI is InChI=1S/C44H74O13/c1-21(13-12-16-40(5,6)52)25-14-17-43(10)26(25)19-27(56-38-34(50)32(48)30(46)22(2)53-38)36-42(9)20-28(57-39-35(51)33(49)31(47)23(3)54-39)37(55-24(4)45)41(7,8)29(42)15-18-44(36,43)11/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3/b21-13+/t22-,23-,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,42+,43-,44-/m1/s1.

What are the key properties of [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 811.06 g/mol, XLogP of 3.75, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-11-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 73353714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).