5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate

C83H122BrO9P — CID 167568458

IUPAC5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate
SMILESC.C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.COC(=O)CCC/C=C(\C)[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
InChIInChI=1S/C32H50O4.C26H40O3.C23H24BrO2P.2CH4/c1-22(9-5-6-10-29(33)34-4)26-14-15-27-25-13-12-23-21-24(36-30-11-7-8-20-35-30)16-18-31(23,2)28(25)17-19-32(26,27)3;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;;/h9,12,24-28,30H,5-8,10-11,13-21H2,1-4H3;7,19-24H,4-6,8-16H2,1-3H3;1-9,12-17H,10-11,18-19H2,(H,25,26);2*1H4/b22-9+;;;;/t24-,25-,26+,27-,28-,30?,31-,32+;19-,20-,21+,22-,23-,24?,25-,26+;;;/m00.../s1
InChIKeyFOXUECALUNDBRT-VEDHNGFSSA-N
MW1374.76 g/mol
LogP20.19
Rot. Bonds18

About 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate

5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate (PubChem CID 167568458) has the molecular formula C83H122BrO9P and a molecular weight of 1374.76 g/mol. Its IUPAC name is 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate.

Molecular Properties

Compound Name5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate
PubChem CID167568458
Molecular FormulaC83H122BrO9P
Molecular Weight1374.76 g/mol
Exact Mass1372.80
IUPAC Name5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate
SMILESC.C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.COC(=O)CCC/C=C(\C)[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
InChIInChI=1S/C32H50O4.C26H40O3.C23H24BrO2P.2CH4/c1-22(9-5-6-10-29(33)34-4)26-14-15-27-25-13-12-23-21-24(36-30-11-7-8-20-35-30)16-18-31(23,2)28(25)17-19-32(26,27)3;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;;/h9,12,24-28,30H,5-8,10-11,13-21H2,1-4H3;7,19-24H,4-6,8-16H2,1-3H3;1-9,12-17H,10-11,18-19H2,(H,25,26);2*1H4/b22-9+;;;;/t24-,25-,26+,27-,28-,30?,31-,32+;19-,20-,21+,22-,23-,24?,25-,26+;;;/m00.../s1
InChIKeyFOXUECALUNDBRT-VEDHNGFSSA-N
XLogP20.19
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.76
LogP ≤ 520.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate with MolForge

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Related Compounds

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
potassium;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;(2R,3S,4R)-2-ethyl-3,4-dimethyl-3,4-dihydro-2H-pyran;hydron;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)-6-[(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]hept-5-enoic acid;methanol;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-2-ethyl-3-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate;methyl (E)-6-[(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]hept-5-enoate;2-methylpropan-2-olate
CID 163963299
1-[(3S,8S,10R,13S,14S)-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
CID 163734412
methyl (E)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2R,3S)-3-diphenylphosphoryloxy-2-(diphenylphosphoryloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
CID 178090741
methyl (E)-6-[(10R,13S,17R)-3-[[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
CID 166896143
methyl (E)-6-[(3S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
CID 175777551
2-[[(3S,8S,9S,10R,13S,14S,17R)-17-[(E)-7-methoxyhept-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 178090738
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614
1-[(3S,13S,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 129162808
1-(10,13-dimethyl-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 19803406
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 67466633

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate?
The IUPAC name of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate (CID 167568458) is 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate.
What is the SMILES notation for 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate?
The canonical SMILES for 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate is C.C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.COC(=O)CCC/C=C(\C)[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;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate?
The InChIKey is FOXUECALUNDBRT-VEDHNGFSSA-N. The full InChI is InChI=1S/C32H50O4.C26H40O3.C23H24BrO2P.2CH4/c1-22(9-5-6-10-29(33)34-4)26-14-15-27-25-13-12-23-21-24(36-30-11-7-8-20-35-30)16-18-31(23,2)28(25)17-19-32(26,27)3;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;;/h9,12,24-28,30H,5-8,10-11,13-21H2,1-4H3;7,19-24H,4-6,8-16H2,1-3H3;1-9,12-17H,10-11,18-19H2,(H,25,26);2*1H4/b22-9+;;;;/t24-,25-,26+,27-,28-,30?,31-,32+;19-,20-,21+,22-,23-,24?,25-,26+;;;/m00.../s1.
What are the key properties of 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate?
5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate has a molecular weight of 1374.76 g/mol, XLogP of 20.19, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(triphenyl)-λ5-phosphanyl]pentanoic acid;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;methane;methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-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]hept-5-enoate is sourced from PubChem (CID 167568458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).