CID 163476317

C131H154FI16N5O28-2 — CID 163476317

IUPAC—

SMILESCC[C@H]1O[C@@H](c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.COC[C@H]1OC(=O)[C@H](OC)[C@@H](OC)[C@@H]1OC.COC[C@H]1O[C@@](O)(c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)[C@H](OC)[C@@H](OC)[C@@H]1OC.CO[C@@]1(c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(C#N)c(Cc2ccc(C3CC3)cc2)c1.FI.I.II.II(I)I.I[I-]I.I[I-]I(I)I.N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(C2CC2)cc1

InChIInChI=1S/C29H33NO5.C27H33NO6.C24H27NO6.C23H25NO5.C18H17N.C10H18O6.FI.I5.I4.I3.I2.HI/c1-5-26-17(2)27(33-18(3)31)29(34-19(4)32)28(35-26)23-12-13-24(16-30)25(15-23)14-20-6-8-21(9-7-20)22-10-11-22;1-30-16-23-24(31-2)25(32-3)26(33-4)27(29,34-23)22-12-11-20(15-28)21(14-22)13-17-5-7-18(8-6-17)19-9-10-19;1-30-24(23(29)22(28)21(27)20(13-26)31-24)19-9-8-17(12-25)18(11-19)10-14-2-4-15(5-3-14)16-6-7-16;24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;1-13-2-5-17(12-19)18(10-13)11-14-3-6-15(7-4-14)16-8-9-16;1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6;1-2;1-4-5(2)3;1-4(2)3;1-3-2;1-2;/h6-9,12-13,15,17,22,26-29H,5,10-11,14H2,1-4H3;5-8,11-12,14,19,23-26,29H,9-10,13,16H2,1-4H3;2-5,8-9,11,16,20-23,26-29H,6-7,10,13H2,1H3;1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;2-7,10,16H,8-9,11H2,1H3;6-9H,5H2,1-4H3;;;;;;1H/q;;;;;;;-1;;-1;;/t17-,26-,27+,28+,29-;23-,24-,25+,26-,27+;20-,21-,22+,23-,24+;19-,20-,21+,22?,23+;;6-,7-,8+,9-;;;;;;/m1111.1....../s1

InChIKeyBLPXSCFJXVXBDG-IAFJZTDHSA-N

MW4296.14 g/mol

LogP21.98

Rot. Bonds36

About CID 163476317

CID 163476317 (PubChem CID 163476317) has the molecular formula C131H154FI16N5O28-2 and a molecular weight of 4296.14 g/mol.

Molecular Properties

Compound Name	CID 163476317
PubChem CID	163476317
Molecular Formula	C131H154FI16N5O28-2
Molecular Weight	4296.14 g/mol
Exact Mass	4294.55
IUPAC Name	—
SMILES	CC[C@H]1O[C@@H](c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.COC[C@H]1OC(=O)[C@H](OC)[C@@H](OC)[C@@H]1OC.COC[C@H]1O[C@@](O)(c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)[C@H](OC)[C@@H](OC)[C@@H]1OC.CO[C@@]1(c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(C#N)c(Cc2ccc(C3CC3)cc2)c1.FI.I.II.II(I)I.I[I-]I.I[I-]I(I)I.N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(C2CC2)cc1
InChI	InChI=1S/C29H33NO5.C27H33NO6.C24H27NO6.C23H25NO5.C18H17N.C10H18O6.FI.I5.I4.I3.I2.HI/c1-5-26-17(2)27(33-18(3)31)29(34-19(4)32)28(35-26)23-12-13-24(16-30)25(15-23)14-20-6-8-21(9-7-20)22-10-11-22;1-30-16-23-24(31-2)25(32-3)26(33-4)27(29,34-23)22-12-11-20(15-28)21(14-22)13-17-5-7-18(8-6-17)19-9-10-19;1-30-24(23(29)22(28)21(27)20(13-26)31-24)19-9-8-17(12-25)18(11-19)10-14-2-4-15(5-3-14)16-6-7-16;24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;1-13-2-5-17(12-19)18(10-13)11-14-3-6-15(7-4-14)16-8-9-16;1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6;1-2;1-4-5(2)3;1-4(2)3;1-3-2;1-2;/h6-9,12-13,15,17,22,26-29H,5,10-11,14H2,1-4H3;5-8,11-12,14,19,23-26,29H,9-10,13,16H2,1-4H3;2-5,8-9,11,16,20-23,26-29H,6-7,10,13H2,1H3;1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;2-7,10,16H,8-9,11H2,1H3;6-9H,5H2,1-4H3;;;;;;1H/q;;;;;;;-1;;-1;;/t17-,26-,27+,28+,29-;23-,24-,25+,26-,27+;20-,21-,22+,23-,24+;19-,20-,21+,22?,23+;;6-,7-,8+,9-;;;;;;/m1111.1....../s1
InChIKey	BLPXSCFJXVXBDG-IAFJZTDHSA-N
XLogP	21.98
TPSA	499.91 Å²
H-Bond Donors	9
H-Bond Acceptors	33
Rotatable Bonds	36
Heavy Atoms	181
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4296.14
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163476317?

The IUPAC name of CID 163476317 (CID 163476317) is not available.

What is the SMILES notation for CID 163476317?

The canonical SMILES for CID 163476317 is CC[C@H]1O[C@@H](c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.COC[C@H]1OC(=O)[C@H](OC)[C@@H](OC)[C@@H]1OC.COC[C@H]1O[C@@](O)(c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)[C@H](OC)[C@@H](OC)[C@@H]1OC.CO[C@@]1(c2ccc(C#N)c(Cc3ccc(C4CC4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Cc1ccc(C#N)c(Cc2ccc(C3CC3)cc2)c1.FI.I.II.II(I)I.I[I-]I.I[I-]I(I)I.N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(C2CC2)cc1.

What is the InChIKey of CID 163476317?

The InChIKey is BLPXSCFJXVXBDG-IAFJZTDHSA-N. The full InChI is InChI=1S/C29H33NO5.C27H33NO6.C24H27NO6.C23H25NO5.C18H17N.C10H18O6.FI.I5.I4.I3.I2.HI/c1-5-26-17(2)27(33-18(3)31)29(34-19(4)32)28(35-26)23-12-13-24(16-30)25(15-23)14-20-6-8-21(9-7-20)22-10-11-22;1-30-16-23-24(31-2)25(32-3)26(33-4)27(29,34-23)22-12-11-20(15-28)21(14-22)13-17-5-7-18(8-6-17)19-9-10-19;1-30-24(23(29)22(28)21(27)20(13-26)31-24)19-9-8-17(12-25)18(11-19)10-14-2-4-15(5-3-14)16-6-7-16;24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;1-13-2-5-17(12-19)18(10-13)11-14-3-6-15(7-4-14)16-8-9-16;1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6;1-2;1-4-5(2)3;1-4(2)3;1-3-2;1-2;/h6-9,12-13,15,17,22,26-29H,5,10-11,14H2,1-4H3;5-8,11-12,14,19,23-26,29H,9-10,13,16H2,1-4H3;2-5,8-9,11,16,20-23,26-29H,6-7,10,13H2,1H3;1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;2-7,10,16H,8-9,11H2,1H3;6-9H,5H2,1-4H3;;;;;;1H/q;;;;;;;-1;;-1;;/t17-,26-,27+,28+,29-;23-,24-,25+,26-,27+;20-,21-,22+,23-,24+;19-,20-,21+,22?,23+;;6-,7-,8+,9-;;;;;;/m1111.1....../s1.

What are the key properties of CID 163476317?

CID 163476317 has a molecular weight of 4296.14 g/mol, XLogP of 21.98, 36 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163476317 is sourced from PubChem (CID 163476317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).