acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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

C34H51BrO8 — CID 91530889

About acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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

acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 91530889) has the molecular formula C34H51BrO8 and a molecular weight of 667.68 g/mol. Its IUPAC name is acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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: acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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: 91530889
• Molecular Formula: C34H51BrO8
• Molecular Weight: 667.68 g/mol
• Exact Mass: 666.28
• IUPAC Name: acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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)OCOC(=O)C(CCC(Br)=C(C)C)=C1C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H51BrO8/c1-18(2)25(35)10-9-22(31(40)42-17-41-20(4)36)29-24-15-27(39)30-32(6)13-12-26(38)19(3)23(32)11-14-33(30,7)34(24,8)16-28(29)43-21(5)37/h19,23-24,26-28,30,38-39H,9-17H2,1-8H3/t19-,23?,24?,26+,27?,28-,30?,32-,33-,34-/m0/s1
• InChIKey: XQFGIXWKGPPQTN-TZTPZVSHSA-N
• XLogP: 6.37
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	6.37
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 acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 91530889) is acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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)OCOC(=O)C(CCC(Br)=C(C)C)=C1C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1OC(C)=O.

What is the InChIKey of acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 XQFGIXWKGPPQTN-TZTPZVSHSA-N. The full InChI is InChI=1S/C34H51BrO8/c1-18(2)25(35)10-9-22(31(40)42-17-41-20(4)36)29-24-15-27(39)30-32(6)13-12-26(38)19(3)23(32)11-14-33(30,7)34(24,8)16-28(29)43-21(5)37/h19,23-24,26-28,30,38-39H,9-17H2,1-8H3/t19-,23?,24?,26+,27?,28-,30?,32-,33-,34-/m0/s1.

What are the key properties of acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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?

acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 667.68 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 2-[(3R,4S,8S,10S,11R,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 91530889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).