CID 158973275

C232H391BCl3O35PSi7 — CID 158973275

IUPAC—
SMILESC/C=C1/CCC2C3C(CC[C@]12C)C1CC[C@H](O)CC1[C@@H](O)C3O.CC(=O)OC1=CC2=CCC3C(CC[C@@]4(C)C3CC[C@@H]4OC(C)=O)C2CC1.CC(=O)OC1C=C2C[C@@H](O[Si](C)(C)C(C)(C)C)CCC2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.CC(=O)O[C@H]1CCC2C3C(=O)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CC[C@@]4(C)C(CC[C@@H]4O)C3C(O)[C@H](O)C2C1.CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@@]4(C)C(CC[C@@H]4O)C3[C@H]2O1.CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@]4(C)C(=O)CCC4C3[C@H]2O1.ClCCl.[2H]PC.[B]C1CCCO1
InChIInChI=1S/C28H46O5Si.C27H48O4Si.C27H46O4Si.C26H42O4Si.C26H44O3Si.C24H44O4Si.C22H30O4.C20H30O3.C20H32O3.C6H15ClSi.C4H7BO.CH2Cl2.CH5P/c1-17(29)31-24-16-19-15-20(33-34(7,8)27(3,4)5)9-10-21(19)22-13-14-28(6)23(26(22)24)11-12-25(28)32-18(2)30;2*1-25(2,3)32(7,8)31-16-9-10-17-18-13-14-27(6)20(11-12-21(27)28)22(18)24-23(19(17)15-16)29-26(4,5)30-24;1-16(27)29-23-11-10-21-24-20(12-13-26(21,23)5)19-9-8-18(14-17(19)15-22(24)28)30-31(6,7)25(2,3)4;1-17(27)28-24-13-12-23-22-10-8-18-16-19(29-30(6,7)25(2,3)4)9-11-20(18)21(22)14-15-26(23,24)5;1-23(2,3)29(5,6)28-14-7-8-15-16-11-12-24(4)18(9-10-19(24)25)20(16)22(27)21(26)17(15)13-14;1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24;1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;1-3-11-4-7-16-17-14(8-9-20(11,16)2)13-6-5-12(21)10-15(13)18(22)19(17)23;1-6(2,3)8(4,5)7;5-4-2-1-3-6-4;2-1-3;1-2/h16,20-26H,9-15H2,1-8H3;16-24,28H,9-15H2,1-8H3;16-20,22-24H,9-15H2,1-8H3;15,18-21,23-24H,8-14H2,1-7H3;8,19-24H,9-16H2,1-7H3;14-22,25-27H,7-13H2,1-6H3;4,12,17-21H,5-11H2,1-3H3;3,14-19,22H,4-11H2,1-2H3;3,12-19,21-23H,4-10H2,1-2H3;1-5H3;4H,1-3H2;1H2;2H2,1H3/b;;;;;;;;11-3-;;;;/t20-,21?,22?,23?,24?,25-,26?,28-;16-,17?,18?,19?,20?,21-,22?,23?,24+,27-;16-,17?,18?,19?,20?,22?,23?,24+,27-;18-,19?,20?,21?,23-,24?,26-;19-,20?,21?,22?,23?,24-,26-;14-,15?,16?,17?,18?,19-,20?,21+,22?,24-;17?,18?,19?,20?,21-,22-;14-,15?,16?,17?,18?,19-,20-;12-,13?,14?,15?,16?,17?,18+,19?,20+;;;;/m000000000..../s1/i;;;;;;;;;;;;2D
InChIKeyVJUNPNITWYQQNU-GUKFCKODSA-N
MW4086.40 g/mol
LogP52.89
Rot. Bonds19

About CID 158973275

CID 158973275 (PubChem CID 158973275) has the molecular formula C232H391BCl3O35PSi7 and a molecular weight of 4086.40 g/mol.

Molecular Properties

Compound NameCID 158973275
PubChem CID158973275
Molecular FormulaC232H391BCl3O35PSi7
Molecular Weight4086.40 g/mol
Exact Mass4081.62
IUPAC Name—
SMILESC/C=C1/CCC2C3C(CC[C@]12C)C1CC[C@H](O)CC1[C@@H](O)C3O.CC(=O)OC1=CC2=CCC3C(CC[C@@]4(C)C3CC[C@@H]4OC(C)=O)C2CC1.CC(=O)OC1C=C2C[C@@H](O[Si](C)(C)C(C)(C)C)CCC2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.CC(=O)O[C@H]1CCC2C3C(=O)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CC[C@@]4(C)C(CC[C@@H]4O)C3C(O)[C@H](O)C2C1.CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@@]4(C)C(CC[C@@H]4O)C3[C@H]2O1.CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@]4(C)C(=O)CCC4C3[C@H]2O1.ClCCl.[2H]PC.[B]C1CCCO1
InChIInChI=1S/C28H46O5Si.C27H48O4Si.C27H46O4Si.C26H42O4Si.C26H44O3Si.C24H44O4Si.C22H30O4.C20H30O3.C20H32O3.C6H15ClSi.C4H7BO.CH2Cl2.CH5P/c1-17(29)31-24-16-19-15-20(33-34(7,8)27(3,4)5)9-10-21(19)22-13-14-28(6)23(26(22)24)11-12-25(28)32-18(2)30;2*1-25(2,3)32(7,8)31-16-9-10-17-18-13-14-27(6)20(11-12-21(27)28)22(18)24-23(19(17)15-16)29-26(4,5)30-24;1-16(27)29-23-11-10-21-24-20(12-13-26(21,23)5)19-9-8-18(14-17(19)15-22(24)28)30-31(6,7)25(2,3)4;1-17(27)28-24-13-12-23-22-10-8-18-16-19(29-30(6,7)25(2,3)4)9-11-20(18)21(22)14-15-26(23,24)5;1-23(2,3)29(5,6)28-14-7-8-15-16-11-12-24(4)18(9-10-19(24)25)20(16)22(27)21(26)17(15)13-14;1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24;1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;1-3-11-4-7-16-17-14(8-9-20(11,16)2)13-6-5-12(21)10-15(13)18(22)19(17)23;1-6(2,3)8(4,5)7;5-4-2-1-3-6-4;2-1-3;1-2/h16,20-26H,9-15H2,1-8H3;16-24,28H,9-15H2,1-8H3;16-20,22-24H,9-15H2,1-8H3;15,18-21,23-24H,8-14H2,1-7H3;8,19-24H,9-16H2,1-7H3;14-22,25-27H,7-13H2,1-6H3;4,12,17-21H,5-11H2,1-3H3;3,14-19,22H,4-11H2,1-2H3;3,12-19,21-23H,4-10H2,1-2H3;1-5H3;4H,1-3H2;1H2;2H2,1H3/b;;;;;;;;11-3-;;;;/t20-,21?,22?,23?,24?,25-,26?,28-;16-,17?,18?,19?,20?,21-,22?,23?,24+,27-;16-,17?,18?,19?,20?,22?,23?,24+,27-;18-,19?,20?,21?,23-,24?,26-;19-,20?,21?,22?,23?,24-,26-;14-,15?,16?,17?,18?,19-,20?,21+,22?,24-;17?,18?,19?,20?,21-,22-;14-,15?,16?,17?,18?,19-,20-;12-,13?,14?,15?,16?,17?,18+,19?,20+;;;;/m000000000..../s1/i;;;;;;;;;;;;2D
InChIKeyVJUNPNITWYQQNU-GUKFCKODSA-N
XLogP52.89
TPSA481.61 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004086.40
LogP ≤ 552.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze CID 158973275 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158973275?
The IUPAC name of CID 158973275 (CID 158973275) is not available.
What is the SMILES notation for CID 158973275?
The canonical SMILES for CID 158973275 is C/C=C1/CCC2C3C(CC[C@]12C)C1CC[C@H](O)CC1[C@@H](O)C3O.CC(=O)OC1=CC2=CCC3C(CC[C@@]4(C)C3CC[C@@H]4OC(C)=O)C2CC1.CC(=O)OC1C=C2C[C@@H](O[Si](C)(C)C(C)(C)C)CCC2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.CC(=O)O[C@H]1CCC2C3C(=O)C=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4C3CC[C@@]21C.CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.CC(C)(C)[Si](C)(C)Cl.CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CC[C@@]4(C)C(CC[C@@H]4O)C3C(O)[C@H](O)C2C1.CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@@]4(C)C(CC[C@@H]4O)C3[C@H]2O1.CC1(C)OC2C3C[C@@H](O[Si](C)(C)C(C)(C)C)CCC3C3CC[C@]4(C)C(=O)CCC4C3[C@H]2O1.ClCCl.[2H]PC.[B]C1CCCO1.
What is the InChIKey of CID 158973275?
The InChIKey is VJUNPNITWYQQNU-GUKFCKODSA-N. The full InChI is InChI=1S/C28H46O5Si.C27H48O4Si.C27H46O4Si.C26H42O4Si.C26H44O3Si.C24H44O4Si.C22H30O4.C20H30O3.C20H32O3.C6H15ClSi.C4H7BO.CH2Cl2.CH5P/c1-17(29)31-24-16-19-15-20(33-34(7,8)27(3,4)5)9-10-21(19)22-13-14-28(6)23(26(22)24)11-12-25(28)32-18(2)30;2*1-25(2,3)32(7,8)31-16-9-10-17-18-13-14-27(6)20(11-12-21(27)28)22(18)24-23(19(17)15-16)29-26(4,5)30-24;1-16(27)29-23-11-10-21-24-20(12-13-26(21,23)5)19-9-8-18(14-17(19)15-22(24)28)30-31(6,7)25(2,3)4;1-17(27)28-24-13-12-23-22-10-8-18-16-19(29-30(6,7)25(2,3)4)9-11-20(18)21(22)14-15-26(23,24)5;1-23(2,3)29(5,6)28-14-7-8-15-16-11-12-24(4)18(9-10-19(24)25)20(16)22(27)21(26)17(15)13-14;1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24;1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2;1-3-11-4-7-16-17-14(8-9-20(11,16)2)13-6-5-12(21)10-15(13)18(22)19(17)23;1-6(2,3)8(4,5)7;5-4-2-1-3-6-4;2-1-3;1-2/h16,20-26H,9-15H2,1-8H3;16-24,28H,9-15H2,1-8H3;16-20,22-24H,9-15H2,1-8H3;15,18-21,23-24H,8-14H2,1-7H3;8,19-24H,9-16H2,1-7H3;14-22,25-27H,7-13H2,1-6H3;4,12,17-21H,5-11H2,1-3H3;3,14-19,22H,4-11H2,1-2H3;3,12-19,21-23H,4-10H2,1-2H3;1-5H3;4H,1-3H2;1H2;2H2,1H3/b;;;;;;;;11-3-;;;;/t20-,21?,22?,23?,24?,25-,26?,28-;16-,17?,18?,19?,20?,21-,22?,23?,24+,27-;16-,17?,18?,19?,20?,22?,23?,24+,27-;18-,19?,20?,21?,23-,24?,26-;19-,20?,21?,22?,23?,24-,26-;14-,15?,16?,17?,18?,19-,20?,21+,22?,24-;17?,18?,19?,20?,21-,22-;14-,15?,16?,17?,18?,19-,20-;12-,13?,14?,15?,16?,17?,18+,19?,20+;;;;/m000000000..../s1/i;;;;;;;;;;;;2D.
What are the key properties of CID 158973275?
CID 158973275 has a molecular weight of 4086.40 g/mol, XLogP of 52.89, 19 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158973275 is sourced from PubChem (CID 158973275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).