CID 158869279

C115H119B2BrN18NaO14 — CID 158869279

IUPAC—
SMILESCC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.CCn1ccc2c(C=O)ccnc21.CCn1ccc2c(CBr)ccnc21.CCn1ccc2c(CO)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.O=Cc1ccnc2[nH]ccc12.[B].[H-].[Na+]
InChIInChI=1S/2C27H26N4O3.C23H27BN2O5.C10H11BrN2.C10H12N2O.C10H10N2O.C8H6N2O.B.Na.H/c2*1-2-30-11-8-20-17(7-10-28-26(20)30)13-18-14-22-25(21-6-4-3-5-19(18)21)29-16-31(27(22)33)23-9-12-34-15-24(23)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-2-13-6-4-9-8(7-11)3-5-12-10(9)13;2*1-2-12-6-4-9-8(7-13)3-5-11-10(9)12;11-5-6-1-3-9-8-7(6)2-4-10-8;;;/h2*3-8,10-11,14,16,23-24,32H,2,9,12-13,15H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;3-6H,2,7H2,1H3;3-6,13H,2,7H2,1H3;3-7H,2H2,1H3;1-5H,(H,9,10);;;/q;;;;;;;;+1;-1/t2*23-,24-;18-,19-;;;;;;;/m000......./s1
InChIKeyPNICYPQIQKKTGB-RHRPBWDGSA-N
MW2101.85 g/mol
LogP14.32
Rot. Bonds17

About CID 158869279

CID 158869279 (PubChem CID 158869279) has the molecular formula C115H119B2BrN18NaO14 and a molecular weight of 2101.85 g/mol.

Molecular Properties

Compound NameCID 158869279
PubChem CID158869279
Molecular FormulaC115H119B2BrN18NaO14
Molecular Weight2101.85 g/mol
Exact Mass2099.84
IUPAC Name—
SMILESCC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.CCn1ccc2c(C=O)ccnc21.CCn1ccc2c(CBr)ccnc21.CCn1ccc2c(CO)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.O=Cc1ccnc2[nH]ccc12.[B].[H-].[Na+]
InChIInChI=1S/2C27H26N4O3.C23H27BN2O5.C10H11BrN2.C10H12N2O.C10H10N2O.C8H6N2O.B.Na.H/c2*1-2-30-11-8-20-17(7-10-28-26(20)30)13-18-14-22-25(21-6-4-3-5-19(18)21)29-16-31(27(22)33)23-9-12-34-15-24(23)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-2-13-6-4-9-8(7-11)3-5-12-10(9)13;2*1-2-12-6-4-9-8(7-13)3-5-11-10(9)12;11-5-6-1-3-9-8-7(6)2-4-10-8;;;/h2*3-8,10-11,14,16,23-24,32H,2,9,12-13,15H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;3-6H,2,7H2,1H3;3-6,13H,2,7H2,1H3;3-7H,2H2,1H3;1-5H,(H,9,10);;;/q;;;;;;;;+1;-1/t2*23-,24-;18-,19-;;;;;;;/m000......./s1
InChIKeyPNICYPQIQKKTGB-RHRPBWDGSA-N
XLogP14.32
TPSA383.66 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.85
LogP ≤ 514.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158869279?
The IUPAC name of CID 158869279 (CID 158869279) is not available.
What is the SMILES notation for CID 158869279?
The canonical SMILES for CID 158869279 is CC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.CCn1ccc2c(C=O)ccnc21.CCn1ccc2c(CBr)ccnc21.CCn1ccc2c(CO)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.CCn1ccc2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.O=Cc1ccnc2[nH]ccc12.[B].[H-].[Na+].
What is the InChIKey of CID 158869279?
The InChIKey is PNICYPQIQKKTGB-RHRPBWDGSA-N. The full InChI is InChI=1S/2C27H26N4O3.C23H27BN2O5.C10H11BrN2.C10H12N2O.C10H10N2O.C8H6N2O.B.Na.H/c2*1-2-30-11-8-20-17(7-10-28-26(20)30)13-18-14-22-25(21-6-4-3-5-19(18)21)29-16-31(27(22)33)23-9-12-34-15-24(23)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-2-13-6-4-9-8(7-11)3-5-12-10(9)13;2*1-2-12-6-4-9-8(7-13)3-5-11-10(9)12;11-5-6-1-3-9-8-7(6)2-4-10-8;;;/h2*3-8,10-11,14,16,23-24,32H,2,9,12-13,15H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;3-6H,2,7H2,1H3;3-6,13H,2,7H2,1H3;3-7H,2H2,1H3;1-5H,(H,9,10);;;/q;;;;;;;;+1;-1/t2*23-,24-;18-,19-;;;;;;;/m000......./s1.
What are the key properties of CID 158869279?
CID 158869279 has a molecular weight of 2101.85 g/mol, XLogP of 14.32, 17 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158869279 is sourced from PubChem (CID 158869279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).