(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid

C31H48O6 — CID 139025211

About (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid

(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid (PubChem CID 139025211) has the molecular formula C31H48O6 and a molecular weight of 522.76 g/mol. Its IUPAC name is (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid.

Molecular Properties

• Compound Name: (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid
• PubChem CID: 139025211
• Molecular Formula: C31H48O6
• Molecular Weight: 522.76 g/mol
• Exact Mass: 522.38
• IUPAC Name: (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid
• SMILES: [2H]C([2H])([2H])C(=CCC/C(C(=O)O)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)C([2H])([2H])[2H]
• InChI: InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1/i1D3,2D3
• InChIKey: IECPWNUMDGFDKC-MYUKVTOLSA-N
• XLogP: 5.67
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.76
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid?

The IUPAC name of (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid (CID 139025211) is (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid.

What is the SMILES notation for (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid?

The canonical SMILES for (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid is [2H]C([2H])([2H])C(=CCC/C(C(=O)O)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C)C([2H])([2H])[2H].

What is the InChIKey of (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid?

The InChIKey is IECPWNUMDGFDKC-MYUKVTOLSA-N. The full InChI is InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20+/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1/i1D3,2D3.

What are the key properties of (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid?

(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid has a molecular weight of 522.76 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-enoic acid is sourced from PubChem (CID 139025211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).