[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H47O9P7 — CID 59050667

IUPAC[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OP(P(P)P)P(P)P)[C@]1(C)C2C(OC(=O)c2ccccc2)C2C[C@H](O)C(C)=C([C@@H](C(C)=O)[C@H]1O)C2(C)C
InChIInChI=1S/C31H47O9P7/c1-15-20(34)12-19-25(38-28(36)18-10-8-7-9-11-18)26-30(6,27(35)23(16(2)32)24(15)29(19,4)5)21(40-45(46(41)42)47(43)44)13-22-31(26,14-37-22)39-17(3)33/h7-11,19-23,25-27,34-35H,12-14,41-44H2,1-6H3/t19?,20-,21-,22+,23+,25?,26?,27+,30+,31-/m0/s1
InChIKeyQXJXJGWJLAHGSS-DTVQVRQTSA-N
MW780.53 g/mol
LogP6.98
Rot. Bonds8

About [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59050667) has the molecular formula C31H47O9P7 and a molecular weight of 780.53 g/mol. Its IUPAC name is [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID59050667
Molecular FormulaC31H47O9P7
Molecular Weight780.53 g/mol
Exact Mass780.14
IUPAC Name[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OP(P(P)P)P(P)P)[C@]1(C)C2C(OC(=O)c2ccccc2)C2C[C@H](O)C(C)=C([C@@H](C(C)=O)[C@H]1O)C2(C)C
InChIInChI=1S/C31H47O9P7/c1-15-20(34)12-19-25(38-28(36)18-10-8-7-9-11-18)26-30(6,27(35)23(16(2)32)24(15)29(19,4)5)21(40-45(46(41)42)47(43)44)13-22-31(26,14-37-22)39-17(3)33/h7-11,19-23,25-27,34-35H,12-14,41-44H2,1-6H3/t19?,20-,21-,22+,23+,25?,26?,27+,30+,31-/m0/s1
InChIKeyQXJXJGWJLAHGSS-DTVQVRQTSA-N
XLogP6.98
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.53
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,7R,9S,10R,11R,12R)-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,12,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(2R,3R,4S,7R,9S,10S,12R)-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(2R,3R,4S,7R,9S,10S,12R)-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(2R,3R,4S,7R,9S,10S,12R)-4-acetyloxy-9,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methane
CID 159777655
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12-tetraacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10794393
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200
[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158635015
[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59050648
[(3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-2-benzoyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
CID 24893248
[(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58607246
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 44575403
[(2S,3S,5S,8R,9R,10S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 165362361
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-phosphanylphosphanyl]phosphanyloxy-1-hydroxy-15-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59048066
[(1R,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-9,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
CID 162906870
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12986639

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59050667) is [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OP(P(P)P)P(P)P)[C@]1(C)C2C(OC(=O)c2ccccc2)C2C[C@H](O)C(C)=C([C@@H](C(C)=O)[C@H]1O)C2(C)C.
What is the InChIKey of [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is QXJXJGWJLAHGSS-DTVQVRQTSA-N. The full InChI is InChI=1S/C31H47O9P7/c1-15-20(34)12-19-25(38-28(36)18-10-8-7-9-11-18)26-30(6,27(35)23(16(2)32)24(15)29(19,4)5)21(40-45(46(41)42)47(43)44)13-22-31(26,14-37-22)39-17(3)33/h7-11,19-23,25-27,34-35H,12-14,41-44H2,1-6H3/t19?,20-,21-,22+,23+,25?,26?,27+,30+,31-/m0/s1.
What are the key properties of [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 780.53 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,7R,9S,10R,11R,12R,15S)-12-acetyl-4-acetyloxy-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-11,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59050667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).