[(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

C30H55O10P17 — CID 59048066

IUPAC[(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
SMILESCO[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OPP(P)P(P(P)P)P(P)P)C(=C1C)C2(C)C)[C@@H](OP(P(P)P)P(P)P)C[C@H]1OC[C@@]31OC(C)=O
InChIInChI=1S/C30H55O10P17/c1-15-18(35-6)13-30(34)25(37-26(33)17-10-8-7-9-11-17)23-28(5,19(40-51(52(41)42)53(43)44)12-20-29(23,14-36-20)38-16(2)31)24(32)22(21(15)27(30,3)4)39-50-56(49)57(54(45)46)55(47)48/h7-11,18-20,22-23,25,34,50H,12-14,41-49H2,1-6H3/t18-,19-,20+,22+,23?,25?,28+,29-,30+,56?/m0/s1
InChIKeyWSUFTSHLQUBCJS-TWKKSALVSA-N
MW1102.32 g/mol
LogP12.27
Rot. Bonds14

About [(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

[(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 (PubChem CID 59048066) has the molecular formula C30H55O10P17 and a molecular weight of 1102.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59048066
Molecular FormulaC30H55O10P17
Molecular Weight1102.32 g/mol
Exact Mass1101.93
IUPAC Name[(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
SMILESCO[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OPP(P)P(P(P)P)P(P)P)C(=C1C)C2(C)C)[C@@H](OP(P(P)P)P(P)P)C[C@H]1OC[C@@]31OC(C)=O
InChIInChI=1S/C30H55O10P17/c1-15-18(35-6)13-30(34)25(37-26(33)17-10-8-7-9-11-17)23-28(5,19(40-51(52(41)42)53(43)44)12-20-29(23,14-36-20)38-16(2)31)24(32)22(21(15)27(30,3)4)39-50-56(49)57(54(45)46)55(47)48/h7-11,18-20,22-23,25,34,50H,12-14,41-49H2,1-6H3/t18-,19-,20+,22+,23?,25?,28+,29-,30+,56?/m0/s1
InChIKeyWSUFTSHLQUBCJS-TWKKSALVSA-N
XLogP12.27
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.32
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-methoxy-10,14,17,17-tetramethyl-11-oxo-9-silyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158062551
(4-acetyloxy-1,15-dihydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22618648
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetramethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 169437108
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332
molecular iodine;[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12,15-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159251732
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9,12,15-tetraacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 159904876
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122607031
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15521027
[(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 143209552
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-(2-hydroxyethoxy)-15-[(2R,3S)-3-(2-hydroxyethoxycarbonylamino)-2-methoxy-3-phenylpropanoyl]oxy-12-(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 86345565

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OPP(P)P(P(P)P)P(P)P)C(=C1C)C2(C)C)[C@@H](OP(P(P)P)P(P)P)C[C@H]1OC[C@@]31OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is WSUFTSHLQUBCJS-TWKKSALVSA-N. The full InChI is InChI=1S/C30H55O10P17/c1-15-18(35-6)13-30(34)25(37-26(33)17-10-8-7-9-11-17)23-28(5,19(40-51(52(41)42)53(43)44)12-20-29(23,14-36-20)38-16(2)31)24(32)22(21(15)27(30,3)4)39-50-56(49)57(54(45)46)55(47)48/h7-11,18-20,22-23,25,34,50H,12-14,41-49H2,1-6H3/t18-,19-,20+,22+,23?,25?,28+,29-,30+,56?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1102.32 g/mol, XLogP of 12.27, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).