acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate

C34H50BrF3O7 — CID 24850243

About acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate

acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate (PubChem CID 24850243) has the molecular formula C34H50BrF3O7 and a molecular weight of 707.66 g/mol. Its IUPAC name is acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate.

Molecular Properties

• Compound Name: acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
• PubChem CID: 24850243
• Molecular Formula: C34H50BrF3O7
• Molecular Weight: 707.66 g/mol
• Exact Mass: 706.27
• IUPAC Name: acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate
• SMILES: CC(=O)OCOC(=O)/C(CCC(Br)=C(C)C)=C1\[C@@H](OCC(F)(F)F)C[C@@]2(C)[C@H]1CC(O)C1[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]12C
• InChI: InChI=1S/C34H50BrF3O7/c1-18(2)24(35)9-8-21(30(42)45-17-44-20(4)39)28-23-14-26(41)29-31(5)12-11-25(40)19(3)22(31)10-13-32(29,6)33(23,7)15-27(28)43-16-34(36,37)38/h19,22-23,25-27,29,40-41H,8-17H2,1-7H3/b28-21-/t19-,22-,23-,25+,26?,27-,29?,31-,32-,33-/m0/s1
• InChIKey: RBKDAMGMGRVRAI-PVYPNXQHSA-N
• XLogP: 7.38
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.66
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?

The IUPAC name of acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate (CID 24850243) is acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate.

What is the SMILES notation for acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?

The canonical SMILES for acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate is CC(=O)OCOC(=O)/C(CCC(Br)=C(C)C)=C1\[C@@H](OCC(F)(F)F)C[C@@]2(C)[C@H]1CC(O)C1[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]12C.

What is the InChIKey of acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?

The InChIKey is RBKDAMGMGRVRAI-PVYPNXQHSA-N. The full InChI is InChI=1S/C34H50BrF3O7/c1-18(2)24(35)9-8-21(30(42)45-17-44-20(4)39)28-23-14-26(41)29-31(5)12-11-25(40)19(3)22(31)10-13-32(29,6)33(23,7)15-27(28)43-16-34(36,37)38/h19,22-23,25-27,29,40-41H,8-17H2,1-7H3/b28-21-/t19-,22-,23-,25+,26?,27-,29?,31-,32-,33-/m0/s1.

What are the key properties of acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate?

acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate has a molecular weight of 707.66 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-(2,2,2-trifluoroethoxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate is sourced from PubChem (CID 24850243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).