CID 10485503

C65H8O — CID 10485503

IUPAC—
SMILESC[C@H]1C(=O)CCC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713
InChIInChI=1S/C65H8O/c1-4-5(66)2-3-64-60-52-44-34-24-16-8-6-7-10-14-12(8)20-28-22(14)32-26-18(10)19-11(7)15-13-9(6)17(16)25-31-21(13)29-23(15)33-27(19)37-36(26)48-42(32)50-40(28)46(38(44)30(20)24)54(60)56(50)62-58(48)59-49(37)43(33)51-41(29)47-39(31)45(35(25)34)53(52)61(64)55(47)57(51)63(59)65(4,62)64/h4H,2-3H2,1H3/t4-,64?,65?/m0/s1
InChIKeyLVPDUBLRAZFIML-GPLHAZFLSA-N
MW804.78 g/mol
LogP17.29
Rot. Bonds

About CID 10485503

CID 10485503 (PubChem CID 10485503) has the molecular formula C65H8O and a molecular weight of 804.78 g/mol.

Molecular Properties

Compound NameCID 10485503
PubChem CID10485503
Molecular FormulaC65H8O
Molecular Weight804.78 g/mol
Exact Mass804.06
IUPAC Name—
SMILESC[C@H]1C(=O)CCC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713
InChIInChI=1S/C65H8O/c1-4-5(66)2-3-64-60-52-44-34-24-16-8-6-7-10-14-12(8)20-28-22(14)32-26-18(10)19-11(7)15-13-9(6)17(16)25-31-21(13)29-23(15)33-27(19)37-36(26)48-42(32)50-40(28)46(38(44)30(20)24)54(60)56(50)62-58(48)59-49(37)43(33)51-41(29)47-39(31)45(35(25)34)53(52)61(64)55(47)57(51)63(59)65(4,62)64/h4H,2-3H2,1H3/t4-,64?,65?/m0/s1
InChIKeyLVPDUBLRAZFIML-GPLHAZFLSA-N
XLogP17.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.78
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10485503?
The IUPAC name of CID 10485503 (CID 10485503) is not available.
What is the SMILES notation for CID 10485503?
The canonical SMILES for CID 10485503 is C[C@H]1C(=O)CCC23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713.
What is the InChIKey of CID 10485503?
The InChIKey is LVPDUBLRAZFIML-GPLHAZFLSA-N. The full InChI is InChI=1S/C65H8O/c1-4-5(66)2-3-64-60-52-44-34-24-16-8-6-7-10-14-12(8)20-28-22(14)32-26-18(10)19-11(7)15-13-9(6)17(16)25-31-21(13)29-23(15)33-27(19)37-36(26)48-42(32)50-40(28)46(38(44)30(20)24)54(60)56(50)62-58(48)59-49(37)43(33)51-41(29)47-39(31)45(35(25)34)53(52)61(64)55(47)57(51)63(59)65(4,62)64/h4H,2-3H2,1H3/t4-,64?,65?/m0/s1.
What are the key properties of CID 10485503?
CID 10485503 has a molecular weight of 804.78 g/mol, XLogP of 17.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10485503 is sourced from PubChem (CID 10485503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).