(3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione

C59H92O31 — CID 162937297

About (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione

(3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione (PubChem CID 162937297) has the molecular formula C59H92O31 and a molecular weight of 1297.35 g/mol. Its IUPAC name is (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione.

Molecular Properties

• Compound Name: (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
• PubChem CID: 162937297
• Molecular Formula: C59H92O31
• Molecular Weight: 1297.35 g/mol
• Exact Mass: 1296.56
• IUPAC Name: (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
• SMILES: C[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](OC[C@@H]4O[C@@H](O[C@@H]5CC[C@]6(C)C7=C(CC[C@H]6[C@@]5(C)CO)[C@@]5(C)C(=O)C[C@@]6(OC(=O)C[C@@H]6C)[C@]5(C)CC7)[C@H](O)[C@@H](O)[C@@H]4O)OC[C@H](O)[C@@H]3O)O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-44(77)41(74)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)88-54-48(89-49-43(76)40(73)34(67)22(2)81-49)45(39(72)28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-42(75)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22+,25-,26+,27+,28-,29-,30+,32+,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,44+,45+,46-,47+,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-/m0/s1
• InChIKey: SJOMZGAEXUNLKA-NGCCQZIFSA-N
• XLogP: -6.16
• TPSA: 477.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.35
LogP ≤ 5	-6.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione?

The IUPAC name of (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione (CID 162937297) is (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione.

What is the SMILES notation for (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione?

The canonical SMILES for (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione is C[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](OC[C@@H]4O[C@@H](O[C@@H]5CC[C@]6(C)C7=C(CC[C@H]6[C@@]5(C)CO)[C@@]5(C)C(=O)C[C@@]6(OC(=O)C[C@@H]6C)[C@]5(C)CC7)[C@H](O)[C@@H](O)[C@@H]4O)OC[C@H](O)[C@@H]3O)O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione?

The InChIKey is SJOMZGAEXUNLKA-NGCCQZIFSA-N. The full InChI is InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-44(77)41(74)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)88-54-48(89-49-43(76)40(73)34(67)22(2)81-49)45(39(72)28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-42(75)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22+,25-,26+,27+,28-,29-,30+,32+,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,44+,45+,46-,47+,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-/m0/s1.

What are the key properties of (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione?

(3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione has a molecular weight of 1297.35 g/mol, XLogP of -6.16, 16 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione is sourced from PubChem (CID 162937297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).