(2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

C32H48O5 — CID 162864804

About (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

(2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid (PubChem CID 162864804) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• PubChem CID: 162864804
• Molecular Formula: C32H48O5
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.35
• IUPAC Name: (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4[C@@H](CC[C@H](O)C4(C)C)C3=CC[C@]12C)C(C)C
• InChI: InChI=1S/C32H48O5/c1-18(2)19(3)9-10-23(29(35)36)26-17-28(37-20(4)33)32(8)25-13-12-24-21(11-14-27(34)30(24,5)6)22(25)15-16-31(26,32)7/h13,15,18,21,23-24,26-28,34H,3,9-12,14,16-17H2,1-2,4-8H3,(H,35,36)/t21-,23+,24-,26+,27-,28-,31+,32+/m0/s1
• InChIKey: SLWXFSGQMUTGGV-QYLMLSRNSA-N
• XLogP: 6.72
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The IUPAC name of (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid (CID 162864804) is (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid.

What is the SMILES notation for (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The canonical SMILES for (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid is C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4[C@@H](CC[C@H](O)C4(C)C)C3=CC[C@]12C)C(C)C.

What is the InChIKey of (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

The InChIKey is SLWXFSGQMUTGGV-QYLMLSRNSA-N. The full InChI is InChI=1S/C32H48O5/c1-18(2)19(3)9-10-23(29(35)36)26-17-28(37-20(4)33)32(8)25-13-12-24-21(11-14-27(34)30(24,5)6)22(25)15-16-31(26,32)7/h13,15,18,21,23-24,26-28,34H,3,9-12,14,16-17H2,1-2,4-8H3,(H,35,36)/t21-,23+,24-,26+,27-,28-,31+,32+/m0/s1.

What are the key properties of (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid?

(2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid has a molecular weight of 512.73 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,5S,10R,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,13,14-tetramethyl-1,2,3,5,6,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 162864804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).