CID 159894631

C66H105N3O13S2 — CID 159894631

IUPAC—
SMILESC1CCNC1.C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CCC34CC4)C3(CC[C@@H]12)CC3.CO.CS(=O)(=O)O.CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1
InChIInChI=1S/2C21H31NO2.C17H22O2.C4H9N.2CH4O3S.CH4O/c2*23-19-15(13-22-11-1-2-12-22)14-3-5-20(7-8-20)16-4-6-21(9-10-21)17(16)18(14)24-19;1-10-11-2-4-16(6-7-16)12-3-5-17(8-9-17)13(12)14(11)19-15(10)18;1-2-4-5-3-1;2*1-5(2,3)4;1-2/h2*14-18H,1-13H2;11-14H,1-9H2;5H,1-4H2;2*1H3,(H,2,3,4);2H,1H3/t2*14-,15-,16+,17-,18-;11-,12+,13-,14-;;;;/m000..../s1
InChIKeyLEIYEJOPGHKGNI-QIDIRXBOSA-N
MW1212.71 g/mol
LogP9.69
Rot. Bonds4

About CID 159894631

CID 159894631 (PubChem CID 159894631) has the molecular formula C66H105N3O13S2 and a molecular weight of 1212.71 g/mol.

Molecular Properties

Compound NameCID 159894631
PubChem CID159894631
Molecular FormulaC66H105N3O13S2
Molecular Weight1212.71 g/mol
Exact Mass1211.71
IUPAC Name—
SMILESC1CCNC1.C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CCC34CC4)C3(CC[C@@H]12)CC3.CO.CS(=O)(=O)O.CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1
InChIInChI=1S/2C21H31NO2.C17H22O2.C4H9N.2CH4O3S.CH4O/c2*23-19-15(13-22-11-1-2-12-22)14-3-5-20(7-8-20)16-4-6-21(9-10-21)17(16)18(14)24-19;1-10-11-2-4-16(6-7-16)12-3-5-17(8-9-17)13(12)14(11)19-15(10)18;1-2-4-5-3-1;2*1-5(2,3)4;1-2/h2*14-18H,1-13H2;11-14H,1-9H2;5H,1-4H2;2*1H3,(H,2,3,4);2H,1H3/t2*14-,15-,16+,17-,18-;11-,12+,13-,14-;;;;/m000..../s1
InChIKeyLEIYEJOPGHKGNI-QIDIRXBOSA-N
XLogP9.69
TPSA226.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.71
LogP ≤ 59.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159894631?
The IUPAC name of CID 159894631 (CID 159894631) is not available.
What is the SMILES notation for CID 159894631?
The canonical SMILES for CID 159894631 is C1CCNC1.C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CCC34CC4)C3(CC[C@@H]12)CC3.CO.CS(=O)(=O)O.CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CN1CCCC1.
What is the InChIKey of CID 159894631?
The InChIKey is LEIYEJOPGHKGNI-QIDIRXBOSA-N. The full InChI is InChI=1S/2C21H31NO2.C17H22O2.C4H9N.2CH4O3S.CH4O/c2*23-19-15(13-22-11-1-2-12-22)14-3-5-20(7-8-20)16-4-6-21(9-10-21)17(16)18(14)24-19;1-10-11-2-4-16(6-7-16)12-3-5-17(8-9-17)13(12)14(11)19-15(10)18;1-2-4-5-3-1;2*1-5(2,3)4;1-2/h2*14-18H,1-13H2;11-14H,1-9H2;5H,1-4H2;2*1H3,(H,2,3,4);2H,1H3/t2*14-,15-,16+,17-,18-;11-,12+,13-,14-;;;;/m000..../s1.
What are the key properties of CID 159894631?
CID 159894631 has a molecular weight of 1212.71 g/mol, XLogP of 9.69, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159894631 is sourced from PubChem (CID 159894631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).