CID 157470522

C71H84Cl4N2O11 — CID 157470522

IUPAC—
SMILESCCC(=O)c1cc(Cl)cc([C@H]2[C@H](C(=O)C[C@@H]3CC[C@@H](CO)OC3)CC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.COC(=O)c1cc(Cl)cc([C@H]2[C@H](C(=O)C[C@@H]3CC[C@@H](CO)OC3)CC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C36H43Cl2NO5.C35H41Cl2NO6/c1-4-30(41)22-14-23(16-25(38)15-22)32-27(31(42)13-21-5-7-26(19-40)44-20-21)18-35(11-9-34(2,3)10-12-35)36(32)28-8-6-24(37)17-29(28)39-33(36)43;1-33(2)8-10-34(11-9-33)17-26(29(40)12-20-4-6-25(18-39)44-19-20)30(21-13-22(31(41)43-3)15-24(37)14-21)35(34)27-7-5-23(36)16-28(27)38-32(35)42/h6,8,14-17,21,26-27,32,40H,4-5,7,9-13,18-20H2,1-3H3,(H,39,43);5,7,13-16,20,25-26,30,39H,4,6,8-12,17-19H2,1-3H3,(H,38,42)/t21-,26-,27-,32-,36+;20-,25-,26-,30-,35+/m00/s1
InChIKeyBUZAMHZVWXXRDV-BKEMCQCLSA-N
MW1283.27 g/mol
LogP15.02
Rot. Bonds13

About CID 157470522

CID 157470522 (PubChem CID 157470522) has the molecular formula C71H84Cl4N2O11 and a molecular weight of 1283.27 g/mol.

Molecular Properties

Compound NameCID 157470522
PubChem CID157470522
Molecular FormulaC71H84Cl4N2O11
Molecular Weight1283.27 g/mol
Exact Mass1280.48
IUPAC Name—
SMILESCCC(=O)c1cc(Cl)cc([C@H]2[C@H](C(=O)C[C@@H]3CC[C@@H](CO)OC3)CC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.COC(=O)c1cc(Cl)cc([C@H]2[C@H](C(=O)C[C@@H]3CC[C@@H](CO)OC3)CC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C36H43Cl2NO5.C35H41Cl2NO6/c1-4-30(41)22-14-23(16-25(38)15-22)32-27(31(42)13-21-5-7-26(19-40)44-20-21)18-35(11-9-34(2,3)10-12-35)36(32)28-8-6-24(37)17-29(28)39-33(36)43;1-33(2)8-10-34(11-9-33)17-26(29(40)12-20-4-6-25(18-39)44-19-20)30(21-13-22(31(41)43-3)15-24(37)14-21)35(34)27-7-5-23(36)16-28(27)38-32(35)42/h6,8,14-17,21,26-27,32,40H,4-5,7,9-13,18-20H2,1-3H3,(H,39,43);5,7,13-16,20,25-26,30,39H,4,6,8-12,17-19H2,1-3H3,(H,38,42)/t21-,26-,27-,32-,36+;20-,25-,26-,30-,35+/m00/s1
InChIKeyBUZAMHZVWXXRDV-BKEMCQCLSA-N
XLogP15.02
TPSA194.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.27
LogP ≤ 515.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 157470522?
The IUPAC name of CID 157470522 (CID 157470522) is not available.
What is the SMILES notation for CID 157470522?
The canonical SMILES for CID 157470522 is CCC(=O)c1cc(Cl)cc([C@H]2[C@H](C(=O)C[C@@H]3CC[C@@H](CO)OC3)CC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.COC(=O)c1cc(Cl)cc([C@H]2[C@H](C(=O)C[C@@H]3CC[C@@H](CO)OC3)CC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of CID 157470522?
The InChIKey is BUZAMHZVWXXRDV-BKEMCQCLSA-N. The full InChI is InChI=1S/C36H43Cl2NO5.C35H41Cl2NO6/c1-4-30(41)22-14-23(16-25(38)15-22)32-27(31(42)13-21-5-7-26(19-40)44-20-21)18-35(11-9-34(2,3)10-12-35)36(32)28-8-6-24(37)17-29(28)39-33(36)43;1-33(2)8-10-34(11-9-33)17-26(29(40)12-20-4-6-25(18-39)44-19-20)30(21-13-22(31(41)43-3)15-24(37)14-21)35(34)27-7-5-23(36)16-28(27)38-32(35)42/h6,8,14-17,21,26-27,32,40H,4-5,7,9-13,18-20H2,1-3H3,(H,39,43);5,7,13-16,20,25-26,30,39H,4,6,8-12,17-19H2,1-3H3,(H,38,42)/t21-,26-,27-,32-,36+;20-,25-,26-,30-,35+/m00/s1.
What are the key properties of CID 157470522?
CID 157470522 has a molecular weight of 1283.27 g/mol, XLogP of 15.02, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157470522 is sourced from PubChem (CID 157470522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).