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

C32H51BrO4S — CID 58872604

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

(2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 58872604) has the molecular formula C32H51BrO4S and a molecular weight of 611.73 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• PubChem CID: 58872604
• Molecular Formula: C32H51BrO4S
• Molecular Weight: 611.73 g/mol
• Exact Mass: 610.27
• IUPAC Name: (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
• SMILES: CC(C)=C(Br)CC/C(C(=O)O)=C1\C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SC(C)C
• InChI: InChI=1S/C32H51BrO4S/c1-17(2)23(33)10-9-20(29(36)37)27-22-15-25(35)28-30(6)13-12-24(34)19(5)21(30)11-14-31(28,7)32(22,8)16-26(27)38-18(3)4/h18-19,21-22,24-26,28,34-35H,9-16H2,1-8H3,(H,36,37)/b27-20-/t19-,21?,22?,24+,25?,26-,28?,30-,31-,32-/m0/s1
• InChIKey: VDFGHPKINXYJKF-UDFMDBSESA-N
• XLogP: 7.97
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 58872604) is (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

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

The canonical SMILES for (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CC(C)=C(Br)CC/C(C(=O)O)=C1\C2CC(O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1SC(C)C.

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

The InChIKey is VDFGHPKINXYJKF-UDFMDBSESA-N. The full InChI is InChI=1S/C32H51BrO4S/c1-17(2)23(33)10-9-20(29(36)37)27-22-15-25(35)28-30(6)13-12-24(34)19(5)21(30)11-14-31(28,7)32(22,8)16-26(27)38-18(3)4/h18-19,21-22,24-26,28,34-35H,9-16H2,1-8H3,(H,36,37)/b27-20-/t19-,21?,22?,24+,25?,26-,28?,30-,31-,32-/m0/s1.

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

(2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 611.73 g/mol, XLogP of 7.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-bromo-2-[(3R,4S,8S,10S,11R,14S,16S)-3,11-dihydroxy-4,8,10,14-tetramethyl-16-propan-2-ylsulfanyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 58872604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).