CID 158465771

C190H246B3N3O63 — CID 158465771

About CID 158465771

CID 158465771 (PubChem CID 158465771) has the molecular formula C190H246B3N3O63 and a molecular weight of 3612.45 g/mol.

Molecular Properties

• Compound Name: CID 158465771
• PubChem CID: 158465771
• Molecular Formula: C190H246B3N3O63
• Molecular Weight: 3612.45 g/mol
• Exact Mass: 3610.64
• IUPAC Name: —
• SMILES: C=CC(OC)OC.C=CC1OC2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](O)C(C)=C([C@H](OC(C)=O)C(O1)[C@]23C)C4(C)C.CC(=O)O.CC(=O)O[C@H]1C2=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@H]1O)C2(C)C.CC(=O)O[C@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.[B]C(=O)N1C(c2c(OC)cccc2OC)OC(C(=O)O)[C@@H]1CC(C)C.[B]C(=O)N1C(c2ccc(OC)cc2OC)OC(C(=O)O)[C@@H]1CC(C)C.[B]C(=O)N1C(c2ccc(OC)cc2OC)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@@H]5OC(C=C)OC([C@@H](OC(C)=O)C(=C2C)C3(C)C)[C@]54C)[C@@H]1CC(C)C
• InChI: InChI=1S/C51H62BNO16.C34H42O11.C33H44O9.C31H40O11.2C17H22BNO6.C5H10O2.C2H4O2/c1-12-37-65-35-22-36-50(24-62-36,69-28(6)55)41-43(68-45(56)29-16-14-13-15-17-29)51(59)23-34(26(4)38(48(51,7)8)40(63-27(5)54)42(66-37)49(35,41)9)64-46(57)39-32(20-25(2)3)53(47(52)58)44(67-39)31-19-18-30(60-10)21-33(31)61-11;1-8-24-42-22-14-23-33(16-40-23,45-19(4)36)27-29(44-30(38)20-12-10-9-11-13-20)34(39)15-21(37)17(2)25(31(34,5)6)26(41-18(3)35)28(43-24)32(22,27)7;1-17-15-33(38)28(41-29(37)22-12-10-9-11-13-22)26-31(8,18(2)14-23-32(26,16-39-23)42-21(5)35)27(36)25(40-20(4)34)24(19(17)3)30(33,6)7;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5;1-9(2)7-12-14(16(20)21)25-15(19(12)17(18)22)11-6-5-10(23-3)8-13(11)24-4;1-9(2)8-10-14(16(20)21)25-15(19(10)17(18)22)13-11(23-3)6-5-7-12(13)24-4;1-4-5(6-2)7-3;1-2(3)4/h12-19,21,25,32,34-37,39-44,59H,1,20,22-24H2,2-11H3;8-13,21-24,26-29,37,39H,1,14-16H2,2-7H3;9-13,17-18,23,25-28,36,38H,14-16H2,1-8H3;7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3;5-6,8-9,12,14-15H,7H2,1-4H3,(H,20,21);5-7,9-10,14-15H,8H2,1-4H3,(H,20,21);4-5H,1H2,2-3H3;1H3,(H,3,4)/t32-,34-,35-,36+,37?,39+,40-,41-,42?,43-,44?,49+,50-,51+;21-,22?,23+,24?,26-,27-,28?,29-,32+,33-,34+;17-,18-,23+,25-,26-,27-,28-,31+,32-,33+;19-,20-,21+,23-,24-,25-,26-,29+,30-,31+;12-,14?,15?;10-,14?,15?;;/m000000../s1
• InChIKey: ZIRSUPGIPQFPDK-FYFPNEERSA-N
• XLogP: 19.41
• TPSA: 872.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 60
• Rotatable Bonds: 40
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3612.45
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of CID 158465771?

The IUPAC name of CID 158465771 (CID 158465771) is not available.

What is the SMILES notation for CID 158465771?

The canonical SMILES for CID 158465771 is C=CC(OC)OC.C=CC1OC2C[C@H]3OC[C@@]3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](O)C(C)=C([C@H](OC(C)=O)C(O1)[C@]23C)C4(C)C.CC(=O)O.CC(=O)O[C@H]1C2=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@H]1O)C2(C)C.CC(=O)O[C@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C.[B]C(=O)N1C(c2c(OC)cccc2OC)OC(C(=O)O)[C@@H]1CC(C)C.[B]C(=O)N1C(c2ccc(OC)cc2OC)OC(C(=O)O)[C@@H]1CC(C)C.[B]C(=O)N1C(c2ccc(OC)cc2OC)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@@H]5OC(C=C)OC([C@@H](OC(C)=O)C(=C2C)C3(C)C)[C@]54C)[C@@H]1CC(C)C.

What is the InChIKey of CID 158465771?

The InChIKey is ZIRSUPGIPQFPDK-FYFPNEERSA-N. The full InChI is InChI=1S/C51H62BNO16.C34H42O11.C33H44O9.C31H40O11.2C17H22BNO6.C5H10O2.C2H4O2/c1-12-37-65-35-22-36-50(24-62-36,69-28(6)55)41-43(68-45(56)29-16-14-13-15-17-29)51(59)23-34(26(4)38(48(51,7)8)40(63-27(5)54)42(66-37)49(35,41)9)64-46(57)39-32(20-25(2)3)53(47(52)58)44(67-39)31-19-18-30(60-10)21-33(31)61-11;1-8-24-42-22-14-23-33(16-40-23,45-19(4)36)27-29(44-30(38)20-12-10-9-11-13-20)34(39)15-21(37)17(2)25(31(34,5)6)26(41-18(3)35)28(43-24)32(22,27)7;1-17-15-33(38)28(41-29(37)22-12-10-9-11-13-22)26-31(8,18(2)14-23-32(26,16-39-23)42-21(5)35)27(36)25(40-20(4)34)24(19(17)3)30(33,6)7;1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5;1-9(2)7-12-14(16(20)21)25-15(19(12)17(18)22)11-6-5-10(23-3)8-13(11)24-4;1-9(2)8-10-14(16(20)21)25-15(19(10)17(18)22)13-11(23-3)6-5-7-12(13)24-4;1-4-5(6-2)7-3;1-2(3)4/h12-19,21,25,32,34-37,39-44,59H,1,20,22-24H2,2-11H3;8-13,21-24,26-29,37,39H,1,14-16H2,2-7H3;9-13,17-18,23,25-28,36,38H,14-16H2,1-8H3;7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3;5-6,8-9,12,14-15H,7H2,1-4H3,(H,20,21);5-7,9-10,14-15H,8H2,1-4H3,(H,20,21);4-5H,1H2,2-3H3;1H3,(H,3,4)/t32-,34-,35-,36+,37?,39+,40-,41-,42?,43-,44?,49+,50-,51+;21-,22?,23+,24?,26-,27-,28?,29-,32+,33-,34+;17-,18-,23+,25-,26-,27-,28-,31+,32-,33+;19-,20-,21+,23-,24-,25-,26-,29+,30-,31+;12-,14?,15?;10-,14?,15?;;/m000000../s1.

What are the key properties of CID 158465771?

CID 158465771 has a molecular weight of 3612.45 g/mol, XLogP of 19.41, 40 rotatable bonds, 12 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158465771 is sourced from PubChem (CID 158465771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).