CID 129319344

C82H82O2 — CID 129319344

IUPAC—
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%12C%12C%17C%11C8C8C%17C%11C%17C%12C%16C%12C%16C%15C%15C%14C%14C(C%13%10)C%10C9C7C7C9C%10C%14C%10C%15C%13C%16C%14C%15C%12C%17C%12C%15C%15C%16C%14C%13C%13C%10C9C(C%13C%16C12C%15C1C%12C%11C(C86)C14)C3C75
InChIInChI=1S/C82H82O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7,12-79H,5,8-9H2,1H3
InChIKeyVNYBSOAUSDUMGH-UHFFFAOYSA-N
MW1099.56 g/mol
LogP10.65
Rot. Bonds5

About CID 129319344

CID 129319344 (PubChem CID 129319344) has the molecular formula C82H82O2 and a molecular weight of 1099.56 g/mol.

Molecular Properties

Compound NameCID 129319344
PubChem CID129319344
Molecular FormulaC82H82O2
Molecular Weight1099.56 g/mol
Exact Mass1098.63
IUPAC Name—
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%12C%12C%17C%11C8C8C%17C%11C%17C%12C%16C%12C%16C%15C%15C%14C%14C(C%13%10)C%10C9C7C7C9C%10C%14C%10C%15C%13C%16C%14C%15C%12C%17C%12C%15C%15C%16C%14C%13C%13C%10C9C(C%13C%16C12C%15C1C%12C%11C(C86)C14)C3C75
InChIInChI=1S/C82H82O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7,12-79H,5,8-9H2,1H3
InChIKeyVNYBSOAUSDUMGH-UHFFFAOYSA-N
XLogP10.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.56
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 129319344?
The IUPAC name of CID 129319344 (CID 129319344) is not available.
What is the SMILES notation for CID 129319344?
The canonical SMILES for CID 129319344 is COC(=O)CCCC1(c2ccccc2)C23C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%12C%12C%17C%11C8C8C%17C%11C%17C%12C%16C%12C%16C%15C%15C%14C%14C(C%13%10)C%10C9C7C7C9C%10C%14C%10C%15C%13C%16C%14C%15C%12C%17C%12C%15C%15C%16C%14C%13C%13C%10C9C(C%13C%16C12C%15C1C%12C%11C(C86)C14)C3C75.
What is the InChIKey of CID 129319344?
The InChIKey is VNYBSOAUSDUMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H82O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7,12-79H,5,8-9H2,1H3.
What are the key properties of CID 129319344?
CID 129319344 has a molecular weight of 1099.56 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129319344 is sourced from PubChem (CID 129319344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).