methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate

C22H53O9P23 — CID 59904717

IUPACmethyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate
SMILESCOC(=O)CC[C@@H]1OC(=O)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](OP(P)P(P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@]12C)C4(C)C
InChIInChI=1S/C22H53O9P23/c1-10-11(30-45(33)53(49(38)39)54(50(40)41)51(42)43)9-22-17(28-19(25)29-22)16-18(24)27-13(6-7-14(23)26-5)21(16,4)8-12(15(10)20(22,2)3)31-46(47(34)35)52(44-32)48(36)37/h11-13,16-17,44H,6-9,32-43H2,1-5H3/t11-,12+,13-,16+,17-,21+,22+,45?,46?,52?,53?/m0/s1
InChIKeyQCQOATIONBLJTM-XQVRCVRKSA-N
MW1174.06 g/mol
LogP15.73
Rot. Bonds16

About methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate

methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate (PubChem CID 59904717) has the molecular formula C22H53O9P23 and a molecular weight of 1174.06 g/mol. Its IUPAC name is methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate
PubChem CID59904717
Molecular FormulaC22H53O9P23
Molecular Weight1174.06 g/mol
Exact Mass1173.77
IUPAC Namemethyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate
SMILESCOC(=O)CC[C@@H]1OC(=O)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](OP(P)P(P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@]12C)C4(C)C
InChIInChI=1S/C22H53O9P23/c1-10-11(30-45(33)53(49(38)39)54(50(40)41)51(42)43)9-22-17(28-19(25)29-22)16-18(24)27-13(6-7-14(23)26-5)21(16,4)8-12(15(10)20(22,2)3)31-46(47(34)35)52(44-32)48(36)37/h11-13,16-17,44H,6-9,32-43H2,1-5H3/t11-,12+,13-,16+,17-,21+,22+,45?,46?,52?,53?/m0/s1
InChIKeyQCQOATIONBLJTM-XQVRCVRKSA-N
XLogP15.73
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.06
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate?
The IUPAC name of methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate (CID 59904717) is methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate is COC(=O)CC[C@@H]1OC(=O)[C@H]2[C@@H]3OC(=O)O[C@]34C[C@H](OP(P)P(P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@]12C)C4(C)C.
What is the InChIKey of methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate?
The InChIKey is QCQOATIONBLJTM-XQVRCVRKSA-N. The full InChI is InChI=1S/C22H53O9P23/c1-10-11(30-45(33)53(49(38)39)54(50(40)41)51(42)43)9-22-17(28-19(25)29-22)16-18(24)27-13(6-7-14(23)26-5)21(16,4)8-12(15(10)20(22,2)3)31-46(47(34)35)52(44-32)48(36)37/h11-13,16-17,44H,6-9,32-43H2,1-5H3/t11-,12+,13-,16+,17-,21+,22+,45?,46?,52?,53?/m0/s1.
What are the key properties of methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate?
methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate has a molecular weight of 1174.06 g/mol, XLogP of 15.73, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5S,6R,9S,10S,12R,15S)-15-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-10,14,17,17-tetramethyl-3,7-dioxo-2,4,8-trioxatetracyclo[11.3.1.01,5.06,10]heptadec-13-en-9-yl]propanoate is sourced from PubChem (CID 59904717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).