CID 159707646

C144H209BN5O14P — CID 159707646

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC/C=C/C(=O)OC(C)(C)C.CCCCC=O.CCCC[C@@H](N)CCO.CCCC[C@H](CC(=O)O)N(Cc1ccccc1)[C@H](C)c1ccccc1.CCCC[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.CCCC[C@H](CCO)N(Cc1ccccc1)[C@H](C)c1ccccc1.C[C@@H](NCc1ccccc1)c1ccccc1.[B]C1CCCO1
InChIInChI=1S/C26H37NO2.C24H25O2P.C22H29NO2.C22H31NO.C15H17N.C11H20O2.C7H17NO.C5H10O.C4H7BO.2C4H8O/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-4-15-21(16-22(24)25)23(17-19-11-7-5-8-12-19)18(2)20-13-9-6-10-14-20;1-3-4-15-22(16-17-24)23(18-20-11-7-5-8-12-20)19(2)21-13-9-6-10-14-21;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-5-6-7-8-9-10(12)13-11(2,3)4;1-2-3-4-7(8)5-6-9;1-2-3-4-5-6;5-4-2-1-3-6-4;2*1-2-4-5-3-1/h8-17,21,24H,6-7,18-20H2,1-5H3;4-19H,1-3H3;5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,25);5-14,19,22,24H,3-4,15-18H2,1-2H3;2-11,13,16H,12H2,1H3;8-9H,5-7H2,1-4H3;7,9H,2-6,8H2,1H3;5H,2-4H2,1H3;4H,1-3H2;2*1-4H2/b;;;;;9-8+;;;;;/t21-,24-;;18-,21-;19-,22-;13-;;7-;;;;/m1.111.1..../s1
InChIKeyJOLABGGQZFBNIZ-RWRLPAKYSA-N
MW2276.06 g/mol
LogP31.90
Rot. Bonds50

About CID 159707646

CID 159707646 (PubChem CID 159707646) has the molecular formula C144H209BN5O14P and a molecular weight of 2276.06 g/mol.

Molecular Properties

Compound NameCID 159707646
PubChem CID159707646
Molecular FormulaC144H209BN5O14P
Molecular Weight2276.06 g/mol
Exact Mass2274.56
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC/C=C/C(=O)OC(C)(C)C.CCCCC=O.CCCC[C@@H](N)CCO.CCCC[C@H](CC(=O)O)N(Cc1ccccc1)[C@H](C)c1ccccc1.CCCC[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.CCCC[C@H](CCO)N(Cc1ccccc1)[C@H](C)c1ccccc1.C[C@@H](NCc1ccccc1)c1ccccc1.[B]C1CCCO1
InChIInChI=1S/C26H37NO2.C24H25O2P.C22H29NO2.C22H31NO.C15H17N.C11H20O2.C7H17NO.C5H10O.C4H7BO.2C4H8O/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-4-15-21(16-22(24)25)23(17-19-11-7-5-8-12-19)18(2)20-13-9-6-10-14-20;1-3-4-15-22(16-17-24)23(18-20-11-7-5-8-12-20)19(2)21-13-9-6-10-14-21;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-5-6-7-8-9-10(12)13-11(2,3)4;1-2-3-4-7(8)5-6-9;1-2-3-4-5-6;5-4-2-1-3-6-4;2*1-2-4-5-3-1/h8-17,21,24H,6-7,18-20H2,1-5H3;4-19H,1-3H3;5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,25);5-14,19,22,24H,3-4,15-18H2,1-2H3;2-11,13,16H,12H2,1H3;8-9H,5-7H2,1-4H3;7,9H,2-6,8H2,1H3;5H,2-4H2,1H3;4H,1-3H2;2*1-4H2/b;;;;;9-8+;;;;;/t21-,24-;;18-,21-;19-,22-;13-;;7-;;;;/m1.111.1..../s1
InChIKeyJOLABGGQZFBNIZ-RWRLPAKYSA-N
XLogP31.90
TPSA249.19 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002276.06
LogP ≤ 531.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159707646?
The IUPAC name of CID 159707646 (CID 159707646) is not available.
What is the SMILES notation for CID 159707646?
The canonical SMILES for CID 159707646 is C1CCOC1.C1CCOC1.CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC/C=C/C(=O)OC(C)(C)C.CCCCC=O.CCCC[C@@H](N)CCO.CCCC[C@H](CC(=O)O)N(Cc1ccccc1)[C@H](C)c1ccccc1.CCCC[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.CCCC[C@H](CCO)N(Cc1ccccc1)[C@H](C)c1ccccc1.C[C@@H](NCc1ccccc1)c1ccccc1.[B]C1CCCO1.
What is the InChIKey of CID 159707646?
The InChIKey is JOLABGGQZFBNIZ-RWRLPAKYSA-N. The full InChI is InChI=1S/C26H37NO2.C24H25O2P.C22H29NO2.C22H31NO.C15H17N.C11H20O2.C7H17NO.C5H10O.C4H7BO.2C4H8O/c1-6-7-18-24(19-25(28)29-26(3,4)5)27(20-22-14-10-8-11-15-22)21(2)23-16-12-9-13-17-23;1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-4-15-21(16-22(24)25)23(17-19-11-7-5-8-12-19)18(2)20-13-9-6-10-14-20;1-3-4-15-22(16-17-24)23(18-20-11-7-5-8-12-20)19(2)21-13-9-6-10-14-21;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-5-6-7-8-9-10(12)13-11(2,3)4;1-2-3-4-7(8)5-6-9;1-2-3-4-5-6;5-4-2-1-3-6-4;2*1-2-4-5-3-1/h8-17,21,24H,6-7,18-20H2,1-5H3;4-19H,1-3H3;5-14,18,21H,3-4,15-17H2,1-2H3,(H,24,25);5-14,19,22,24H,3-4,15-18H2,1-2H3;2-11,13,16H,12H2,1H3;8-9H,5-7H2,1-4H3;7,9H,2-6,8H2,1H3;5H,2-4H2,1H3;4H,1-3H2;2*1-4H2/b;;;;;9-8+;;;;;/t21-,24-;;18-,21-;19-,22-;13-;;7-;;;;/m1.111.1..../s1.
What are the key properties of CID 159707646?
CID 159707646 has a molecular weight of 2276.06 g/mol, XLogP of 31.90, 50 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159707646 is sourced from PubChem (CID 159707646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).