CID 158279025

C90H122N12O7 — CID 158279025

IUPAC—

SMILESCn1cc2c(n1)[C@@]1(C)C/C(=C/O)C(=O)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)CCC(=O)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)CCC3(OCCO3)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)Cc3cnoc3C3(CCCC3)[C@@H]1CC2.[C-]#[N+]C1=C(O)C2(CCCC2)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1

InChIInChI=1S/C19H28N2O2.2C18H23N3O.C18H24N2O2.C17H24N2O/c1-17-9-10-19(22-11-12-23-19)18(7-3-4-8-18)15(17)6-5-14-13-21(2)20-16(14)17;1-17-9-13-10-19-22-16(13)18(7-3-4-8-18)14(17)6-5-12-11-21(2)20-15(12)17;1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17;1-17-9-13(11-21)16(22)18(7-3-4-8-18)14(17)6-5-12-10-20(2)19-15(12)17;1-16-10-7-14(20)17(8-3-4-9-17)13(16)6-5-12-11-19(2)18-15(12)16/h13,15H,3-12H2,1-2H3;10-11,14H,3-9H2,1-2H3;11,14,22H,4-10H2,1,3H3;10-11,14,21H,3-9H2,1-2H3;11,13H,3-10H2,1-2H3/b;;;13-11-;/t15-,17+;3*14-,17+;13-,16+/m11111/s1

InChIKeyGJYZQQFNCHRIFN-RETGHBKZSA-N

MW1484.04 g/mol

LogP16.91

Rot. Bonds

About CID 158279025

CID 158279025 (PubChem CID 158279025) has the molecular formula C90H122N12O7 and a molecular weight of 1484.04 g/mol.

Molecular Properties

Compound Name	CID 158279025
PubChem CID	158279025
Molecular Formula	C90H122N12O7
Molecular Weight	1484.04 g/mol
Exact Mass	1482.96
IUPAC Name	—
SMILES	Cn1cc2c(n1)[C@@]1(C)C/C(=C/O)C(=O)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)CCC(=O)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)CCC3(OCCO3)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)Cc3cnoc3C3(CCCC3)[C@@H]1CC2.[C-]#[N+]C1=C(O)C2(CCCC2)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChI	InChI=1S/C19H28N2O2.2C18H23N3O.C18H24N2O2.C17H24N2O/c1-17-9-10-19(22-11-12-23-19)18(7-3-4-8-18)15(17)6-5-14-13-21(2)20-16(14)17;1-17-9-13-10-19-22-16(13)18(7-3-4-8-18)14(17)6-5-12-11-21(2)20-15(12)17;1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17;1-17-9-13(11-21)16(22)18(7-3-4-8-18)14(17)6-5-12-10-20(2)19-15(12)17;1-16-10-7-14(20)17(8-3-4-9-17)13(16)6-5-12-11-19(2)18-15(12)16/h13,15H,3-12H2,1-2H3;10-11,14H,3-9H2,1-2H3;11,14,22H,4-10H2,1,3H3;10-11,14,21H,3-9H2,1-2H3;11,13H,3-10H2,1-2H3/b;;;13-11-;/t15-,17+;3*14-,17+;13-,16+/m11111/s1
InChIKey	GJYZQQFNCHRIFN-RETGHBKZSA-N
XLogP	16.91
TPSA	212.55 Å²
H-Bond Donors	2
H-Bond Acceptors	18
Rotatable Bonds
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1484.04
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158279025?

The IUPAC name of CID 158279025 (CID 158279025) is not available.

What is the SMILES notation for CID 158279025?

The canonical SMILES for CID 158279025 is Cn1cc2c(n1)[C@@]1(C)C/C(=C/O)C(=O)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)CCC(=O)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)CCC3(OCCO3)C3(CCCC3)[C@@H]1CC2.Cn1cc2c(n1)[C@@]1(C)Cc3cnoc3C3(CCCC3)[C@@H]1CC2.[C-]#[N+]C1=C(O)C2(CCCC2)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1.

What is the InChIKey of CID 158279025?

The InChIKey is GJYZQQFNCHRIFN-RETGHBKZSA-N. The full InChI is InChI=1S/C19H28N2O2.2C18H23N3O.C18H24N2O2.C17H24N2O/c1-17-9-10-19(22-11-12-23-19)18(7-3-4-8-18)15(17)6-5-14-13-21(2)20-16(14)17;1-17-9-13-10-19-22-16(13)18(7-3-4-8-18)14(17)6-5-12-11-21(2)20-15(12)17;1-17-10-13(19-2)16(22)18(8-4-5-9-18)14(17)7-6-12-11-21(3)20-15(12)17;1-17-9-13(11-21)16(22)18(7-3-4-8-18)14(17)6-5-12-10-20(2)19-15(12)17;1-16-10-7-14(20)17(8-3-4-9-17)13(16)6-5-12-11-19(2)18-15(12)16/h13,15H,3-12H2,1-2H3;10-11,14H,3-9H2,1-2H3;11,14,22H,4-10H2,1,3H3;10-11,14,21H,3-9H2,1-2H3;11,13H,3-10H2,1-2H3/b;;;13-11-;/t15-,17+;3*14-,17+;13-,16+/m11111/s1.

What are the key properties of CID 158279025?

CID 158279025 has a molecular weight of 1484.04 g/mol, XLogP of 16.91, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158279025 is sourced from PubChem (CID 158279025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).