CID 102527243

C48H52N12O14 — CID 102527243

IUPAC—
SMILESO=C1NNC(=O)[C@@H]2OC3(CCCCC3)O[C@H]2C(=O)NNC(=O)Nc2ccc(cc2)Oc2ccc(cc2)NC(=O)NNC(=O)[C@@H]2OC3(CCCCC3)O[C@H]2C(=O)NNC(=O)Nc2ccc(cc2)Oc2ccc(cc2)N1
InChIInChI=1S/C48H52N12O14/c61-39-35-36(72-47(71-35)23-3-1-4-24-47)40(62)54-58-44(66)50-28-9-17-32(18-10-28)70-34-21-13-30(14-22-34)52-46(68)60-56-42(64)38-37(73-48(74-38)25-5-2-6-26-48)41(63)55-59-45(67)51-29-11-19-33(20-12-29)69-31-15-7-27(8-16-31)49-43(65)57-53-39/h7-22,35-38H,1-6,23-26H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H2,49,57,65)(H2,50,58,66)(H2,51,59,67)(H2,52,60,68)/t35-,36-,37-,38-/m1/s1
InChIKeyUNRJQKQDMUFNOA-SIMZDOAPSA-N
MW1021.01 g/mol
LogP4.48
Rot. Bonds

About CID 102527243

CID 102527243 (PubChem CID 102527243) has the molecular formula C48H52N12O14 and a molecular weight of 1021.01 g/mol.

Molecular Properties

Compound NameCID 102527243
PubChem CID102527243
Molecular FormulaC48H52N12O14
Molecular Weight1021.01 g/mol
Exact Mass1020.37
IUPAC Name—
SMILESO=C1NNC(=O)[C@@H]2OC3(CCCCC3)O[C@H]2C(=O)NNC(=O)Nc2ccc(cc2)Oc2ccc(cc2)NC(=O)NNC(=O)[C@@H]2OC3(CCCCC3)O[C@H]2C(=O)NNC(=O)Nc2ccc(cc2)Oc2ccc(cc2)N1
InChIInChI=1S/C48H52N12O14/c61-39-35-36(72-47(71-35)23-3-1-4-24-47)40(62)54-58-44(66)50-28-9-17-32(18-10-28)70-34-21-13-30(14-22-34)52-46(68)60-56-42(64)38-37(73-48(74-38)25-5-2-6-26-48)41(63)55-59-45(67)51-29-11-19-33(20-12-29)69-31-15-7-27(8-16-31)49-43(65)57-53-39/h7-22,35-38H,1-6,23-26H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H2,49,57,65)(H2,50,58,66)(H2,51,59,67)(H2,52,60,68)/t35-,36-,37-,38-/m1/s1
InChIKeyUNRJQKQDMUFNOA-SIMZDOAPSA-N
XLogP4.48
TPSA336.30 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.01
LogP ≤ 54.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of CID 102527243?
The IUPAC name of CID 102527243 (CID 102527243) is not available.
What is the SMILES notation for CID 102527243?
The canonical SMILES for CID 102527243 is O=C1NNC(=O)[C@@H]2OC3(CCCCC3)O[C@H]2C(=O)NNC(=O)Nc2ccc(cc2)Oc2ccc(cc2)NC(=O)NNC(=O)[C@@H]2OC3(CCCCC3)O[C@H]2C(=O)NNC(=O)Nc2ccc(cc2)Oc2ccc(cc2)N1.
What is the InChIKey of CID 102527243?
The InChIKey is UNRJQKQDMUFNOA-SIMZDOAPSA-N. The full InChI is InChI=1S/C48H52N12O14/c61-39-35-36(72-47(71-35)23-3-1-4-24-47)40(62)54-58-44(66)50-28-9-17-32(18-10-28)70-34-21-13-30(14-22-34)52-46(68)60-56-42(64)38-37(73-48(74-38)25-5-2-6-26-48)41(63)55-59-45(67)51-29-11-19-33(20-12-29)69-31-15-7-27(8-16-31)49-43(65)57-53-39/h7-22,35-38H,1-6,23-26H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H2,49,57,65)(H2,50,58,66)(H2,51,59,67)(H2,52,60,68)/t35-,36-,37-,38-/m1/s1.
What are the key properties of CID 102527243?
CID 102527243 has a molecular weight of 1021.01 g/mol, XLogP of 4.48, 0 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102527243 is sourced from PubChem (CID 102527243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).