4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid

C36H54O8 — CID 101262587

About 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid

4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid (PubChem CID 101262587) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 101262587
• Molecular Formula: C36H54O8
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.38
• IUPAC Name: 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
• SMILES: C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)C1CC3)C(C)C
• InChI: InChI=1S/C36H54O8/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(42)26(44-29(40)17-16-28(38)39)18-35(27,8)30(23)31(41)33(36(24,25)9)43-22(5)37/h14,19,21,24,26-27,31-33,41-42H,3,10-13,15-18H2,1-2,4-9H3,(H,38,39)/t21-,24-,26-,27?,31-,32+,33+,35+,36-/m1/s1
• InChIKey: LUIYVQDUVLXANC-XPPJBXOBSA-N
• XLogP: 6.15
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid (CID 101262587) is 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid is C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)C1CC3)C(C)C.

What is the InChIKey of 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid?

The InChIKey is LUIYVQDUVLXANC-XPPJBXOBSA-N. The full InChI is InChI=1S/C36H54O8/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(42)26(44-29(40)17-16-28(38)39)18-35(27,8)30(23)31(41)33(36(24,25)9)43-22(5)37/h14,19,21,24,26-27,31-33,41-42H,3,10-13,15-18H2,1-2,4-9H3,(H,38,39)/t21-,24-,26-,27?,31-,32+,33+,35+,36-/m1/s1.

What are the key properties of 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid?

4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid has a molecular weight of 614.82 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 101262587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).