CID 25265975

C69H8O4 — CID 25265975

IUPAC—
SMILESCOc1cc2c(cc1OC)C13c4c5c6c7c8c9c(c%10c%11c1c1c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c1c1c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c1c1c4c4c%12c5c6c5c8c9c%10c1c45)C73OC2=O
InChIInChI=1S/C69H8O4/c1-71-7-3-5-6(4-8(7)72-2)68-63-55-47-37-27-19-11-9-10-13-17-15(11)23-31-25(17)35-29-21(13)22-14(10)18-16-12(9)20(19)28-34-24(16)32-26(18)36-30(22)40-39(29)51-45(35)53-43(31)49(41(47)33(23)27)57(63)59(53)65-61(51)62-52(40)46(36)54-44(32)50-42(34)48(38(28)37)56(55)64(68)58(50)60(54)66(62)69(65,68)73-67(5)70/h3-4H,1-2H3
InChIKeyVJIJNOBFSALWFY-UHFFFAOYSA-N
MW900.82 g/mol
LogP17.49
Rot. Bonds2

About CID 25265975

CID 25265975 (PubChem CID 25265975) has the molecular formula C69H8O4 and a molecular weight of 900.82 g/mol.

Molecular Properties

Compound NameCID 25265975
PubChem CID25265975
Molecular FormulaC69H8O4
Molecular Weight900.82 g/mol
Exact Mass900.04
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C13c4c5c6c7c8c9c(c%10c%11c1c1c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c1c1c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c1c1c4c4c%12c5c6c5c8c9c%10c1c45)C73OC2=O
InChIInChI=1S/C69H8O4/c1-71-7-3-5-6(4-8(7)72-2)68-63-55-47-37-27-19-11-9-10-13-17-15(11)23-31-25(17)35-29-21(13)22-14(10)18-16-12(9)20(19)28-34-24(16)32-26(18)36-30(22)40-39(29)51-45(35)53-43(31)49(41(47)33(23)27)57(63)59(53)65-61(51)62-52(40)46(36)54-44(32)50-42(34)48(38(28)37)56(55)64(68)58(50)60(54)66(62)69(65,68)73-67(5)70/h3-4H,1-2H3
InChIKeyVJIJNOBFSALWFY-UHFFFAOYSA-N
XLogP17.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.82
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 25265975?
The IUPAC name of CID 25265975 (CID 25265975) is not available.
What is the SMILES notation for CID 25265975?
The canonical SMILES for CID 25265975 is COc1cc2c(cc1OC)C13c4c5c6c7c8c9c(c%10c%11c1c1c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c1c1c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c1c1c4c4c%12c5c6c5c8c9c%10c1c45)C73OC2=O.
What is the InChIKey of CID 25265975?
The InChIKey is VJIJNOBFSALWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H8O4/c1-71-7-3-5-6(4-8(7)72-2)68-63-55-47-37-27-19-11-9-10-13-17-15(11)23-31-25(17)35-29-21(13)22-14(10)18-16-12(9)20(19)28-34-24(16)32-26(18)36-30(22)40-39(29)51-45(35)53-43(31)49(41(47)33(23)27)57(63)59(53)65-61(51)62-52(40)46(36)54-44(32)50-42(34)48(38(28)37)56(55)64(68)58(50)60(54)66(62)69(65,68)73-67(5)70/h3-4H,1-2H3.
What are the key properties of CID 25265975?
CID 25265975 has a molecular weight of 900.82 g/mol, XLogP of 17.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25265975 is sourced from PubChem (CID 25265975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).