5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one

C102H146BrO10P — CID 163850725

About 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one

5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one (PubChem CID 163850725) has the molecular formula C102H146BrO10P and a molecular weight of 1643.16 g/mol. Its IUPAC name is 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one.

Molecular Properties

• Compound Name: 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one
• PubChem CID: 163850725
• Molecular Formula: C102H146BrO10P
• Molecular Weight: 1643.16 g/mol
• Exact Mass: 1640.98
• IUPAC Name: 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one
• SMILES: C1=COCCC1.CC(=O)CCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)CCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H42O2.C26H40O3.C23H24BrO2P.C21H32O2.C5H8O/c1-18(7-5-6-8-19(2)28)23-11-12-24-22-10-9-20-17-21(29)13-15-26(20,3)25(22)14-16-27(23,24)4;1-17(27)21-9-10-22-20-8-7-18-16-19(29-24-6-4-5-15-28-24)11-13-25(18,2)23(20)12-14-26(21,22)3;24-27(19-11-10-18-23(25)26,20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-2-4-6-5-3-1/h7,9,21-25,29H,5-6,8,10-17H2,1-4H3;7,19-24H,4-6,8-16H2,1-3H3;1-9,12-17H,10-11,18-19H2,(H,25,26);4,15-19,23H,5-12H2,1-3H3;2,4H,1,3,5H2/b18-7+;;;;/t21-,22-,23+,24-,25-,26-,27+;19-,20-,21+,22-,23-,24?,25-,26+;;15-,16-,17+,18-,19-,20-,21+;/m00.0./s1
• InChIKey: OUCYZTIWHMTUGK-VTNBZGLBSA-N
• XLogP: 23.60
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1643.16
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one?

The IUPAC name of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one (CID 163850725) is 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one.

What is the SMILES notation for 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one?

The canonical SMILES for 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one is C1=COCCC1.CC(=O)CCC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)CCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one?

The InChIKey is OUCYZTIWHMTUGK-VTNBZGLBSA-N. The full InChI is InChI=1S/C27H42O2.C26H40O3.C23H24BrO2P.C21H32O2.C5H8O/c1-18(7-5-6-8-19(2)28)23-11-12-24-22-10-9-20-17-21(29)13-15-26(20,3)25(22)14-16-27(23,24)4;1-17(27)21-9-10-22-20-8-7-18-16-19(29-24-6-4-5-15-28-24)11-13-25(18,2)23(20)12-14-26(21,22)3;24-27(19-11-10-18-23(25)26,20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3;1-2-4-6-5-3-1/h7,9,21-25,29H,5-6,8,10-17H2,1-4H3;7,19-24H,4-6,8-16H2,1-3H3;1-9,12-17H,10-11,18-19H2,(H,25,26);4,15-19,23H,5-12H2,1-3H3;2,4H,1,3,5H2/b18-7+;;;;/t21-,22-,23+,24-,25-,26-,27+;19-,20-,21+,22-,23-,24?,25-,26+;;15-,16-,17+,18-,19-,20-,21+;/m00.0./s1.

What are the key properties of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one?

5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one has a molecular weight of 1643.16 g/mol, XLogP of 23.60, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;3,4-dihydro-2H-pyran;1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;(E)-7-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oct-6-en-2-one is sourced from PubChem (CID 163850725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).