CID 158052938

C105H112Cl6N12O12 — CID 158052938

IUPAC—

SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(c3n[nH]c(=O)o3)CC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21.NC1CCC(c2n[nH]c(=O)o2)CC1

InChIInChI=1S/C38H35Cl2N3O3.C34H38Cl2N4O4.C25H26Cl2N2O3.C8H13N3O2/c1-36(2)16-18-37(19-17-36)38(27-14-13-26(39)22-28(27)42-35(38)45)30(25-15-20-41-29(40)21-25)32-34(44)46-33(24-11-7-4-8-12-24)31(43(32)37)23-9-5-3-6-10-23;1-32(2)10-12-33(13-11-32)18-23(26(41)15-19-3-5-20(6-4-19)29-39-40-31(43)44-29)28(21-9-14-37-27(36)16-21)34(33)24-8-7-22(35)17-25(24)38-30(34)42;1-23(2)6-8-24(9-7-23)13-16(21(30)31)20(14-5-10-28-19(27)11-14)25(24)17-4-3-15(26)12-18(17)29-22(25)32;9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h3-15,20-22,30-33H,16-19H2,1-2H3,(H,42,45);7-9,14,16-17,19-20,23,28H,3-6,10-13,15,18H2,1-2H3,(H,38,42)(H,40,43);3-5,10-12,16,20H,6-9,13H2,1-2H3,(H,29,32)(H,30,31);5-6H,1-4,9H2,(H,11,12)/t30-,31+,32+,33-,38-;19?,20?,23-,28-,34+;16-,20+,25-;/m001./s1

InChIKeyFJRXOARFSYFXNE-PWKFHMJFSA-N

MW1946.84 g/mol

LogP22.40

Rot. Bonds11

About CID 158052938

CID 158052938 (PubChem CID 158052938) has the molecular formula C105H112Cl6N12O12 and a molecular weight of 1946.84 g/mol.

Molecular Properties

Compound Name	CID 158052938
PubChem CID	158052938
Molecular Formula	C105H112Cl6N12O12
Molecular Weight	1946.84 g/mol
Exact Mass	1942.67
IUPAC Name	—
SMILES	CC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(c3n[nH]c(=O)o3)CC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21.NC1CCC(c2n[nH]c(=O)o2)CC1
InChI	InChI=1S/C38H35Cl2N3O3.C34H38Cl2N4O4.C25H26Cl2N2O3.C8H13N3O2/c1-36(2)16-18-37(19-17-36)38(27-14-13-26(39)22-28(27)42-35(38)45)30(25-15-20-41-29(40)21-25)32-34(44)46-33(24-11-7-4-8-12-24)31(43(32)37)23-9-5-3-6-10-23;1-32(2)10-12-33(13-11-32)18-23(26(41)15-19-3-5-20(6-4-19)29-39-40-31(43)44-29)28(21-9-14-37-27(36)16-21)34(33)24-8-7-22(35)17-25(24)38-30(34)42;1-23(2)6-8-24(9-7-23)13-16(21(30)31)20(14-5-10-28-19(27)11-14)25(24)17-4-3-15(26)12-18(17)29-22(25)32;9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h3-15,20-22,30-33H,16-19H2,1-2H3,(H,42,45);7-9,14,16-17,19-20,23,28H,3-6,10-13,15,18H2,1-2H3,(H,38,42)(H,40,43);3-5,10-12,16,20H,6-9,13H2,1-2H3,(H,29,32)(H,30,31);5-6H,1-4,9H2,(H,11,12)/t30-,31+,32+,33-,38-;19?,20?,23-,28-,34+;16-,20+,25-;/m001./s1
InChIKey	FJRXOARFSYFXNE-PWKFHMJFSA-N
XLogP	22.40
TPSA	353.68 Å²
H-Bond Donors	7
H-Bond Acceptors	18
Rotatable Bonds	11
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.84
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158052938?

The IUPAC name of CID 158052938 (CID 158052938) is not available.

What is the SMILES notation for CID 158052938?

The canonical SMILES for CID 158052938 is CC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(c3n[nH]c(=O)o3)CC1)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1ccnc(Cl)c1)[C@@]21C(=O)Nc2cc(Cl)ccc21.NC1CCC(c2n[nH]c(=O)o2)CC1.

What is the InChIKey of CID 158052938?

The InChIKey is FJRXOARFSYFXNE-PWKFHMJFSA-N. The full InChI is InChI=1S/C38H35Cl2N3O3.C34H38Cl2N4O4.C25H26Cl2N2O3.C8H13N3O2/c1-36(2)16-18-37(19-17-36)38(27-14-13-26(39)22-28(27)42-35(38)45)30(25-15-20-41-29(40)21-25)32-34(44)46-33(24-11-7-4-8-12-24)31(43(32)37)23-9-5-3-6-10-23;1-32(2)10-12-33(13-11-32)18-23(26(41)15-19-3-5-20(6-4-19)29-39-40-31(43)44-29)28(21-9-14-37-27(36)16-21)34(33)24-8-7-22(35)17-25(24)38-30(34)42;1-23(2)6-8-24(9-7-23)13-16(21(30)31)20(14-5-10-28-19(27)11-14)25(24)17-4-3-15(26)12-18(17)29-22(25)32;9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h3-15,20-22,30-33H,16-19H2,1-2H3,(H,42,45);7-9,14,16-17,19-20,23,28H,3-6,10-13,15,18H2,1-2H3,(H,38,42)(H,40,43);3-5,10-12,16,20H,6-9,13H2,1-2H3,(H,29,32)(H,30,31);5-6H,1-4,9H2,(H,11,12)/t30-,31+,32+,33-,38-;19?,20?,23-,28-,34+;16-,20+,25-;/m001./s1.

What are the key properties of CID 158052938?

CID 158052938 has a molecular weight of 1946.84 g/mol, XLogP of 22.40, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158052938 is sourced from PubChem (CID 158052938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).