2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate

C37H57BrO8 — CID 87847638

About 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate

2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate (PubChem CID 87847638) has the molecular formula C37H57BrO8 and a molecular weight of 709.76 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate
• PubChem CID: 87847638
• Molecular Formula: C37H57BrO8
• Molecular Weight: 709.76 g/mol
• Exact Mass: 708.32
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate
• SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)C1=C(CCC(Br)=C(C)C)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C37H57BrO8/c1-20(2)26(38)12-11-23(32(42)44-19-45-33(43)34(5,6)7)30-25-17-28(41)31-35(8)15-14-27(40)21(3)24(35)13-16-36(31,9)37(25,10)18-29(30)46-22(4)39/h21,24-25,27-29,31,40-41H,11-19H2,1-10H3/t21-,24?,25+,27+,28+,29-,31+,35-,36-,37-/m0/s1
• InChIKey: YKPGHJXUUXZCJN-ZPWCLDPFSA-N
• XLogP: 7.39
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.76
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate (CID 87847638) is 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate is CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)C1=C(CCC(Br)=C(C)C)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate?

The InChIKey is YKPGHJXUUXZCJN-ZPWCLDPFSA-N. The full InChI is InChI=1S/C37H57BrO8/c1-20(2)26(38)12-11-23(32(42)44-19-45-33(43)34(5,6)7)30-25-17-28(41)31-35(8)15-14-27(40)21(3)24(35)13-16-36(31,9)37(25,10)18-29(30)46-22(4)39/h21,24-25,27-29,31,40-41H,11-19H2,1-10H3/t21-,24?,25+,27+,28+,29-,31+,35-,36-,37-/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate?

2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate has a molecular weight of 709.76 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 2-[(3R,4S,8S,9R,10S,11R,13S,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]-5-bromo-6-methylhept-5-enoate is sourced from PubChem (CID 87847638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).