sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol

C48H77Ac3NaO12P2 — CID 161247311

IUPACsodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol
SMILESCCOP(C)(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)CCOc1ccccc1.CP(=O)([O-])CCCCCCC1C(O)CC(O)C1CCC(O)CCOc1ccccc1.[Ac].[Ac].[Ac].[Na+]
InChIInChI=1S/C25H39O6P.C23H39O6P.3Ac.Na/c1-3-31-32(2,29)18-10-5-4-9-13-22-23(25(28)19-24(22)27)15-14-20(26)16-17-30-21-11-7-6-8-12-21;1-30(27,28)16-8-3-2-7-11-20-21(23(26)17-22(20)25)13-12-18(24)14-15-29-19-9-5-4-6-10-19;;;;/h4,6-9,11-12,14-15,20,22-28H,3,5,10,13,16-19H2,1-2H3;4-6,9-10,18,20-26H,2-3,7-8,11-17H2,1H3,(H,27,28);;;;/q;;;;;+1/p-1/b9-4-,15-14+;;;;;
InChIKeyKLSCHEXPWOPCGO-GHOWATKISA-M
MW1612.07 g/mol
LogP4.58
Rot. Bonds28

About sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol

sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol (PubChem CID 161247311) has the molecular formula C48H77Ac3NaO12P2 and a molecular weight of 1612.07 g/mol. Its IUPAC name is sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Namesodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol
PubChem CID161247311
Molecular FormulaC48H77Ac3NaO12P2
Molecular Weight1612.07 g/mol
Exact Mass1611.56
IUPAC Namesodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol
SMILESCCOP(C)(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)CCOc1ccccc1.CP(=O)([O-])CCCCCCC1C(O)CC(O)C1CCC(O)CCOc1ccccc1.[Ac].[Ac].[Ac].[Na+]
InChIInChI=1S/C25H39O6P.C23H39O6P.3Ac.Na/c1-3-31-32(2,29)18-10-5-4-9-13-22-23(25(28)19-24(22)27)15-14-20(26)16-17-30-21-11-7-6-8-12-21;1-30(27,28)16-8-3-2-7-11-20-21(23(26)17-22(20)25)13-12-18(24)14-15-29-19-9-5-4-6-10-19;;;;/h4,6-9,11-12,14-15,20,22-28H,3,5,10,13,16-19H2,1-2H3;4-6,9-10,18,20-26H,2-3,7-8,11-17H2,1H3,(H,27,28);;;;/q;;;;;+1/p-1/b9-4-,15-14+;;;;;
InChIKeyKLSCHEXPWOPCGO-GHOWATKISA-M
XLogP4.58
TPSA206.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.07
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol with MolForge

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Related Compounds

(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
CID 102305177
sodium [(E)-6-[2-[(E)-5-(2-fluorophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hex-4-enyl]-methylphosphinate
CID 18721667
[(2S,3R)-2-[[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156998279
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708
(Z)-9-[(1S,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 134812236
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
CID 59099651
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(E)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid
CID 42607309
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315

Frequently Asked Questions

What is the IUPAC name of sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol?
The IUPAC name of sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol (CID 161247311) is sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol?
The canonical SMILES for sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol is CCOP(C)(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C(O)CCOc1ccccc1.CP(=O)([O-])CCCCCCC1C(O)CC(O)C1CCC(O)CCOc1ccccc1.[Ac].[Ac].[Ac].[Na+].
What is the InChIKey of sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol?
The InChIKey is KLSCHEXPWOPCGO-GHOWATKISA-M. The full InChI is InChI=1S/C25H39O6P.C23H39O6P.3Ac.Na/c1-3-31-32(2,29)18-10-5-4-9-13-22-23(25(28)19-24(22)27)15-14-20(26)16-17-30-21-11-7-6-8-12-21;1-30(27,28)16-8-3-2-7-11-20-21(23(26)17-22(20)25)13-12-18(24)14-15-29-19-9-5-4-6-10-19;;;;/h4,6-9,11-12,14-15,20,22-28H,3,5,10,13,16-19H2,1-2H3;4-6,9-10,18,20-26H,2-3,7-8,11-17H2,1H3,(H,27,28);;;;/q;;;;;+1/p-1/b9-4-,15-14+;;;;;.
What are the key properties of sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol?
sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol has a molecular weight of 1612.07 g/mol, XLogP of 4.58, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;actinium;6-[3,5-dihydroxy-2-(3-hydroxy-5-phenoxypentyl)cyclopentyl]hexyl-methylphosphinate;4-[(Z)-6-[ethoxy(methyl)phosphoryl]hex-2-enyl]-5-[(E)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 161247311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).