deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate

C42H71B3O12S3 — CID 160636394

IUPACdeuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate
SMILESCCC(O)CCC(O)/C=C/C1C(C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1O.[2H]B=S.[2H]B=S.[2H]B=S.[3H]OC(/C=C/C1C(C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1O[3H])CCC(CC)O[3H]
InChIInChI=1S/2C21H34O6.3BHS/c2*1-3-15(22)10-11-16(23)12-13-18-17(19(24)14-20(18)25)8-6-4-5-7-9-21(26)27-2;3*1-2/h2*4,6,12-13,15-18,20,22-23,25H,3,5,7-11,14H2,1-2H3;3*1H/b2*6-4-,13-12+;;;/t2*15?,16?,17?,18?,20-;;;/m00.../s1/i22T,23T,25T;;3*1D
InChIKeyRIOZDODHKBCTIQ-QOJFLQSHSA-N
MW905.70 g/mol
LogP4.62
Rot. Bonds27

About deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate

deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate (PubChem CID 160636394) has the molecular formula C42H71B3O12S3 and a molecular weight of 905.70 g/mol. Its IUPAC name is deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namedeuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate
PubChem CID160636394
Molecular FormulaC42H71B3O12S3
Molecular Weight905.70 g/mol
Exact Mass905.48
IUPAC Namedeuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate
SMILESCCC(O)CCC(O)/C=C/C1C(C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1O.[2H]B=S.[2H]B=S.[2H]B=S.[3H]OC(/C=C/C1C(C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1O[3H])CCC(CC)O[3H]
InChIInChI=1S/2C21H34O6.3BHS/c2*1-3-15(22)10-11-16(23)12-13-18-17(19(24)14-20(18)25)8-6-4-5-7-9-21(26)27-2;3*1-2/h2*4,6,12-13,15-18,20,22-23,25H,3,5,7-11,14H2,1-2H3;3*1H/b2*6-4-,13-12+;;;/t2*15?,16?,17?,18?,20-;;;/m00.../s1/i22T,23T,25T;;3*1D
InChIKeyRIOZDODHKBCTIQ-QOJFLQSHSA-N
XLogP4.62
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.70
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
CID 157003556
2,3-dihydroxypropyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394067
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
[(Z)-8-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-methyloct-6-en-2-yl] acetate
CID 70566790
sodium (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 23667543
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328

Frequently Asked Questions

What is the IUPAC name of deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate?
The IUPAC name of deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate (CID 160636394) is deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate.
What is the SMILES notation for deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate?
The canonical SMILES for deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate is CCC(O)CCC(O)/C=C/C1C(C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1O.[2H]B=S.[2H]B=S.[2H]B=S.[3H]OC(/C=C/C1C(C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1O[3H])CCC(CC)O[3H].
What is the InChIKey of deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate?
The InChIKey is RIOZDODHKBCTIQ-QOJFLQSHSA-N. The full InChI is InChI=1S/2C21H34O6.3BHS/c2*1-3-15(22)10-11-16(23)12-13-18-17(19(24)14-20(18)25)8-6-4-5-7-9-21(26)27-2;3*1-2/h2*4,6,12-13,15-18,20,22-23,25H,3,5,7-11,14H2,1-2H3;3*1H/b2*6-4-,13-12+;;;/t2*15?,16?,17?,18?,20-;;;/m00.../s1/i22T,23T,25T;;3*1D.
What are the key properties of deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate?
deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate has a molecular weight of 905.70 g/mol, XLogP of 4.62, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(sulfanylidene)borane;methyl (Z)-7-[(3S)-2-[(E)-3,6-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate;methyl (Z)-7-[(3S)-2-[(E)-3,6-ditritiooxyoct-1-enyl]-5-oxo-3-tritiooxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 160636394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).