CID 158119358

C78H99BN11O9U — CID 158119358

IUPAC—
SMILESCCOc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C.CCOc1cc2[nH]ccc2cc1C(=O)O.CCOc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccccc3)C[C@H]1C)c(C(=O)C(=O)N1CCCC1)cn2N.C[C@@H]1CN([C@H](C)c2ccccc2)CCN1.[3H][B][3H].[U]
InChIInChI=1S/C30H37N5O4.C24H29N3O2.C13H20N2.C11H11NO3.BH2.U/c1-4-39-27-15-26-23(25(19-35(26)31)28(36)30(38)32-12-8-9-13-32)14-24(27)29(37)34-17-20(2)33(16-21(34)3)18-22-10-6-5-7-11-22;1-4-29-23-13-22-20(10-11-25-22)12-21(23)24(28)27-15-17(2)26(14-18(27)3)16-19-8-6-5-7-9-19;1-11-10-15(9-8-14-11)12(2)13-6-4-3-5-7-13;1-2-15-10-6-9-7(3-4-12-9)5-8(10)11(13)14;;/h5-7,10-11,14-15,19-21H,4,8-9,12-13,16-18,31H2,1-3H3;5-13,17-18,25H,4,14-16H2,1-3H3;3-7,11-12,14H,8-10H2,1-2H3;3-6,12H,2H2,1H3,(H,13,14);1H2;/t20-,21+;17-,18+;11-,12-;;;/m001.../s1/i;;;;1T2;
InChIKeyRFSGJAXSFNJOJJ-YPWQZXMJSA-N
MW1587.58 g/mol
LogP10.99
Rot. Bonds17

About CID 158119358

CID 158119358 (PubChem CID 158119358) has the molecular formula C78H99BN11O9U and a molecular weight of 1587.58 g/mol.

Molecular Properties

Compound NameCID 158119358
PubChem CID158119358
Molecular FormulaC78H99BN11O9U
Molecular Weight1587.58 g/mol
Exact Mass1586.84
IUPAC Name—
SMILESCCOc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C.CCOc1cc2[nH]ccc2cc1C(=O)O.CCOc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccccc3)C[C@H]1C)c(C(=O)C(=O)N1CCCC1)cn2N.C[C@@H]1CN([C@H](C)c2ccccc2)CCN1.[3H][B][3H].[U]
InChIInChI=1S/C30H37N5O4.C24H29N3O2.C13H20N2.C11H11NO3.BH2.U/c1-4-39-27-15-26-23(25(19-35(26)31)28(36)30(38)32-12-8-9-13-32)14-24(27)29(37)34-17-20(2)33(16-21(34)3)18-22-10-6-5-7-11-22;1-4-29-23-13-22-20(10-11-25-22)12-21(23)24(28)27-15-17(2)26(14-18(27)3)16-19-8-6-5-7-9-19;1-11-10-15(9-8-14-11)12(2)13-6-4-3-5-7-13;1-2-15-10-6-9-7(3-4-12-9)5-8(10)11(13)14;;/h5-7,10-11,14-15,19-21H,4,8-9,12-13,16-18,31H2,1-3H3;5-13,17-18,25H,4,14-16H2,1-3H3;3-7,11-12,14H,8-10H2,1-2H3;3-6,12H,2H2,1H3,(H,13,14);1H2;/t20-,21+;17-,18+;11-,12-;;;/m001.../s1/i;;;;1T2;
InChIKeyRFSGJAXSFNJOJJ-YPWQZXMJSA-N
XLogP10.99
TPSA227.27 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001587.58
LogP ≤ 510.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158119358?
The IUPAC name of CID 158119358 (CID 158119358) is not available.
What is the SMILES notation for CID 158119358?
The canonical SMILES for CID 158119358 is CCOc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C.CCOc1cc2[nH]ccc2cc1C(=O)O.CCOc1cc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccccc3)C[C@H]1C)c(C(=O)C(=O)N1CCCC1)cn2N.C[C@@H]1CN([C@H](C)c2ccccc2)CCN1.[3H][B][3H].[U].
What is the InChIKey of CID 158119358?
The InChIKey is RFSGJAXSFNJOJJ-YPWQZXMJSA-N. The full InChI is InChI=1S/C30H37N5O4.C24H29N3O2.C13H20N2.C11H11NO3.BH2.U/c1-4-39-27-15-26-23(25(19-35(26)31)28(36)30(38)32-12-8-9-13-32)14-24(27)29(37)34-17-20(2)33(16-21(34)3)18-22-10-6-5-7-11-22;1-4-29-23-13-22-20(10-11-25-22)12-21(23)24(28)27-15-17(2)26(14-18(27)3)16-19-8-6-5-7-9-19;1-11-10-15(9-8-14-11)12(2)13-6-4-3-5-7-13;1-2-15-10-6-9-7(3-4-12-9)5-8(10)11(13)14;;/h5-7,10-11,14-15,19-21H,4,8-9,12-13,16-18,31H2,1-3H3;5-13,17-18,25H,4,14-16H2,1-3H3;3-7,11-12,14H,8-10H2,1-2H3;3-6,12H,2H2,1H3,(H,13,14);1H2;/t20-,21+;17-,18+;11-,12-;;;/m001.../s1/i;;;;1T2;.
What are the key properties of CID 158119358?
CID 158119358 has a molecular weight of 1587.58 g/mol, XLogP of 10.99, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158119358 is sourced from PubChem (CID 158119358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).