CID 90908891

C85H155B2N9O21 — CID 90908891

IUPAC—
SMILES[B]NCCCN(CCCCN(CC(CCCCCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC(=O)NCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)CN(CCCCN(CCCN[B])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C85H155B2N9O21/c1-61(36-25-26-37-62(2)39-33-41-64(4)44-46-73(103)89-50-51-90-77(104)76(113-69(9)101)75(112-68(8)100)74(111-67(7)99)71(110-66(6)98)60-109-65(5)97)38-32-40-63(3)43-45-72(102)88-47-27-23-22-24-42-70(58-95(80(107)116-84(16,17)18)54-30-28-52-93(56-34-48-91-86)78(105)114-82(10,11)12)59-96(81(108)117-85(19,20)21)55-31-29-53-94(57-35-49-92-87)79(106)115-83(13,14)15/h61-64,70-71,74-76,91-92H,22-60H2,1-21H3,(H,88,102)(H,89,103)(H,90,104)/t61?,62?,63?,64?,71-,74-,75+,76-/m1/s1
InChIKeyXGEWONQTAJAJGC-BOAFKRQRSA-N
MW1660.84 g/mol
LogP12.83
Rot. Bonds61

About CID 90908891

CID 90908891 (PubChem CID 90908891) has the molecular formula C85H155B2N9O21 and a molecular weight of 1660.84 g/mol.

Molecular Properties

Compound NameCID 90908891
PubChem CID90908891
Molecular FormulaC85H155B2N9O21
Molecular Weight1660.84 g/mol
Exact Mass1660.15
IUPAC Name—
SMILES[B]NCCCN(CCCCN(CC(CCCCCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC(=O)NCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)CN(CCCCN(CCCN[B])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C85H155B2N9O21/c1-61(36-25-26-37-62(2)39-33-41-64(4)44-46-73(103)89-50-51-90-77(104)76(113-69(9)101)75(112-68(8)100)74(111-67(7)99)71(110-66(6)98)60-109-65(5)97)38-32-40-63(3)43-45-72(102)88-47-27-23-22-24-42-70(58-95(80(107)116-84(16,17)18)54-30-28-52-93(56-34-48-91-86)78(105)114-82(10,11)12)59-96(81(108)117-85(19,20)21)55-31-29-53-94(57-35-49-92-87)79(106)115-83(13,14)15/h61-64,70-71,74-76,91-92H,22-60H2,1-21H3,(H,88,102)(H,89,103)(H,90,104)/t61?,62?,63?,64?,71-,74-,75+,76-/m1/s1
InChIKeyXGEWONQTAJAJGC-BOAFKRQRSA-N
XLogP12.83
TPSA361.02 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds61
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.84
LogP ≤ 512.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90908891?
The IUPAC name of CID 90908891 (CID 90908891) is not available.
What is the SMILES notation for CID 90908891?
The canonical SMILES for CID 90908891 is [B]NCCCN(CCCCN(CC(CCCCCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC(=O)NCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)CN(CCCCN(CCCN[B])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of CID 90908891?
The InChIKey is XGEWONQTAJAJGC-BOAFKRQRSA-N. The full InChI is InChI=1S/C85H155B2N9O21/c1-61(36-25-26-37-62(2)39-33-41-64(4)44-46-73(103)89-50-51-90-77(104)76(113-69(9)101)75(112-68(8)100)74(111-67(7)99)71(110-66(6)98)60-109-65(5)97)38-32-40-63(3)43-45-72(102)88-47-27-23-22-24-42-70(58-95(80(107)116-84(16,17)18)54-30-28-52-93(56-34-48-91-86)78(105)114-82(10,11)12)59-96(81(108)117-85(19,20)21)55-31-29-53-94(57-35-49-92-87)79(106)115-83(13,14)15/h61-64,70-71,74-76,91-92H,22-60H2,1-21H3,(H,88,102)(H,89,103)(H,90,104)/t61?,62?,63?,64?,71-,74-,75+,76-/m1/s1.
What are the key properties of CID 90908891?
CID 90908891 has a molecular weight of 1660.84 g/mol, XLogP of 12.83, 61 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90908891 is sourced from PubChem (CID 90908891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).