CID 159935072

C46H79ClN4O13 — CID 159935072

IUPAC—
SMILESC.C.C.CCOC(=O)OC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.Cl.NC(=O)CNC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.NCC(N)=O
InChIInChI=1S/C21H30O7.C20H30N2O5.C2H6N2O.3CH4.ClH/c1-2-24-19(23)25-18(22)11-13-4-3-5-20(12-13)26-21(28-27-20)16-7-14-6-15(9-16)10-17(21)8-14;21-17(23)11-22-18(24)9-12-2-1-3-19(10-12)25-20(27-26-19)15-5-13-4-14(7-15)8-16(20)6-13;3-1-2(4)5;;;;/h13-17H,2-12H2,1H3;12-16H,1-11H2,(H2,21,23)(H,22,24);1,3H2,(H2,4,5);3*1H4;1H/t13-,14?,15?,16?,17?,20+,21?;12-,13?,14?,15?,16?,19+,20?;;;;;/m00...../s1
InChIKeyPHWHZGNHHNCIAF-ABMFKUBLSA-N
MW931.61 g/mol
LogP6.85
Rot. Bonds8

About CID 159935072

CID 159935072 (PubChem CID 159935072) has the molecular formula C46H79ClN4O13 and a molecular weight of 931.61 g/mol.

Molecular Properties

Compound NameCID 159935072
PubChem CID159935072
Molecular FormulaC46H79ClN4O13
Molecular Weight931.61 g/mol
Exact Mass930.53
IUPAC Name—
SMILESC.C.C.CCOC(=O)OC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.Cl.NC(=O)CNC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.NCC(N)=O
InChIInChI=1S/C21H30O7.C20H30N2O5.C2H6N2O.3CH4.ClH/c1-2-24-19(23)25-18(22)11-13-4-3-5-20(12-13)26-21(28-27-20)16-7-14-6-15(9-16)10-17(21)8-14;21-17(23)11-22-18(24)9-12-2-1-3-19(10-12)25-20(27-26-19)15-5-13-4-14(7-15)8-16(20)6-13;3-1-2(4)5;;;;/h13-17H,2-12H2,1H3;12-16H,1-11H2,(H2,21,23)(H,22,24);1,3H2,(H2,4,5);3*1H4;1H/t13-,14?,15?,16?,17?,20+,21?;12-,13?,14?,15?,16?,19+,20?;;;;;/m00...../s1
InChIKeyPHWHZGNHHNCIAF-ABMFKUBLSA-N
XLogP6.85
TPSA249.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.61
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159935072?
The IUPAC name of CID 159935072 (CID 159935072) is not available.
What is the SMILES notation for CID 159935072?
The canonical SMILES for CID 159935072 is C.C.C.CCOC(=O)OC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.Cl.NC(=O)CNC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3.NCC(N)=O.
What is the InChIKey of CID 159935072?
The InChIKey is PHWHZGNHHNCIAF-ABMFKUBLSA-N. The full InChI is InChI=1S/C21H30O7.C20H30N2O5.C2H6N2O.3CH4.ClH/c1-2-24-19(23)25-18(22)11-13-4-3-5-20(12-13)26-21(28-27-20)16-7-14-6-15(9-16)10-17(21)8-14;21-17(23)11-22-18(24)9-12-2-1-3-19(10-12)25-20(27-26-19)15-5-13-4-14(7-15)8-16(20)6-13;3-1-2(4)5;;;;/h13-17H,2-12H2,1H3;12-16H,1-11H2,(H2,21,23)(H,22,24);1,3H2,(H2,4,5);3*1H4;1H/t13-,14?,15?,16?,17?,20+,21?;12-,13?,14?,15?,16?,19+,20?;;;;;/m00...../s1.
What are the key properties of CID 159935072?
CID 159935072 has a molecular weight of 931.61 g/mol, XLogP of 6.85, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159935072 is sourced from PubChem (CID 159935072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).