(2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid

C31H49BrO5 — CID 24850291

About (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid

(2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid (PubChem CID 24850291) has the molecular formula C31H49BrO5 and a molecular weight of 581.63 g/mol. Its IUPAC name is (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid
• PubChem CID: 24850291
• Molecular Formula: C31H49BrO5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 580.28
• IUPAC Name: (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid
• SMILES: CCO[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O
• InChI: InChI=1S/C31H49BrO5/c1-8-37-25-16-31(7)21(26(25)19(28(35)36)9-10-22(32)17(2)3)15-24(34)27-29(5)13-12-23(33)18(4)20(29)11-14-30(27,31)6/h18,20-21,23-25,27,33-34H,8-16H2,1-7H3,(H,35,36)/b26-19-/t18-,20-,21-,23+,24?,25-,27?,29-,30-,31-/m0/s1
• InChIKey: HPNHQAPNPGEOQV-CMLUDMPGSA-N
• XLogP: 6.86
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.86
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,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid?

The IUPAC name of (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid (CID 24850291) is (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid.

What is the SMILES notation for (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid?

The canonical SMILES for (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid is CCO[C@H]1C[C@@]2(C)[C@@H](CC(O)C3[C@]2(C)CC[C@H]2[C@H](C)[C@H](O)CC[C@]32C)/C1=C(\CCC(Br)=C(C)C)C(=O)O.

What is the InChIKey of (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid?

The InChIKey is HPNHQAPNPGEOQV-CMLUDMPGSA-N. The full InChI is InChI=1S/C31H49BrO5/c1-8-37-25-16-31(7)21(26(25)19(28(35)36)9-10-22(32)17(2)3)15-24(34)27-29(5)13-12-23(33)18(4)20(29)11-14-30(27,31)6/h18,20-21,23-25,27,33-34H,8-16H2,1-7H3,(H,35,36)/b26-19-/t18-,20-,21-,23+,24?,25-,27?,29-,30-,31-/m0/s1.

What are the key properties of (2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid?

(2Z)-5-bromo-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid has a molecular weight of 581.63 g/mol, XLogP of 6.86, 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,5S,8S,10S,11R,13R,14S,16S)-16-ethoxy-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]-6-methylhept-5-enoic acid is sourced from PubChem (CID 24850291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).