(3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

C50H82O18 — CID 162872275

About (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

(3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid (PubChem CID 162872275) has the molecular formula C50H82O18 and a molecular weight of 971.19 g/mol. Its IUPAC name is (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• PubChem CID: 162872275
• Molecular Formula: C50H82O18
• Molecular Weight: 971.19 g/mol
• Exact Mass: 970.55
• IUPAC Name: (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
• SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3)C(C)(C)C
• InChI: InChI=1S/C50H82O18/c1-23(10-11-24(2)46(3,4)5)25-15-19-50(45(61)62)27-12-13-31-47(6,7)32(16-17-48(31,8)26(27)14-18-49(25,50)9)66-44-41(68-43-39(60)37(58)34(55)29(21-52)64-43)40(35(56)30(22-53)65-44)67-42-38(59)36(57)33(54)28(20-51)63-42/h23,25,28-44,51-60H,2,10-22H2,1,3-9H3,(H,61,62)/t23-,25-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42+,43+,44+,48-,49-,50+/m1/s1
• InChIKey: RIGOFUVOHWVVBN-HCHCLRQFSA-N
• XLogP: 1.65
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.19
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The IUPAC name of (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid (CID 162872275) is (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid.

What is the SMILES notation for (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The canonical SMILES for (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3)C(C)(C)C.

What is the InChIKey of (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

The InChIKey is RIGOFUVOHWVVBN-HCHCLRQFSA-N. The full InChI is InChI=1S/C50H82O18/c1-23(10-11-24(2)46(3,4)5)25-15-19-50(45(61)62)27-12-13-31-47(6,7)32(16-17-48(31,8)26(27)14-18-49(25,50)9)66-44-41(68-43-39(60)37(58)34(55)29(21-52)64-43)40(35(56)30(22-53)65-44)67-42-38(59)36(57)33(54)28(20-51)63-42/h23,25,28-44,51-60H,2,10-22H2,1,3-9H3,(H,61,62)/t23-,25-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42+,43+,44+,48-,49-,50+/m1/s1.

What are the key properties of (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid?

(3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid has a molecular weight of 971.19 g/mol, XLogP of 1.65, 14 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid is sourced from PubChem (CID 162872275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).