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

C43H72O15 — CID 163090880

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

[(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 163090880) has the molecular formula C43H72O15 and a molecular weight of 829.03 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
• PubChem CID: 163090880
• Molecular Formula: C43H72O15
• Molecular Weight: 829.03 g/mol
• Exact Mass: 828.49
• IUPAC Name: [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@@H]([C@@](C)(O)CC/C=C(\C)CO)CC[C@@]6(C)[C@]5(CO)[C@@H](O)C[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C43H72O15/c1-22(18-44)9-8-14-42(7,53)25-12-16-41(6)24(25)10-11-28-40(5)15-13-31(39(3,4)29(40)17-30(48)43(28,41)21-46)57-38-36(34(51)32(49)26(19-45)56-38)58-37-35(52)33(50)27(20-54-37)55-23(2)47/h9,24-38,44-46,48-53H,8,10-21H2,1-7H3/b22-9+/t24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,40-,41-,42+,43+/m1/s1
• InChIKey: BRVZIYPECIIFOI-XHIGKZHCSA-N
• XLogP: 1.30
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.03
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate (CID 163090880) is [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate.

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

The canonical SMILES for [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@@H]([C@@](C)(O)CC/C=C(\C)CO)CC[C@@]6(C)[C@]5(CO)[C@@H](O)C[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O.

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

The InChIKey is BRVZIYPECIIFOI-XHIGKZHCSA-N. The full InChI is InChI=1S/C43H72O15/c1-22(18-44)9-8-14-42(7,53)25-12-16-41(6)24(25)10-11-28-40(5)15-13-31(39(3,4)29(40)17-30(48)43(28,41)21-46)57-38-36(34(51)32(49)26(19-45)56-38)58-37-35(52)33(50)27(20-54-37)55-23(2)47/h9,24-38,44-46,48-53H,8,10-21H2,1-7H3/b22-9+/t24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,40-,41-,42+,43+/m1/s1.

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

[(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 829.03 g/mol, XLogP of 1.30, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-17-[(E,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-7-hydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163090880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).