CID 73057620

C73H13NO4 — CID 73057620

IUPAC—
SMILESCOC(=O)C1=C(C(=O)OC)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73N1Cc1ccccc1
InChIInChI=1S/C73H13NO4/c1-77-70(75)68-69(71(76)78-2)74(8-9-6-4-3-5-7-9)73-66-60-54-44-32-24-16-12-10-11-14-18(16)26(32)36-30-22(14)23-15(11)19-17-13(10)21-20(12)28-34(24)42-48-38(28)39-29(21)35-25(17)33-27(19)37-31(23)41-40(30)52(46(36)54)62(66)63-53(41)47(37)55-45(33)51-43(35)49(39)57-56(48)64(58(60)50(42)44)72(68,73)65(57)59(51)61(55)67(63)73/h3-7H,8H2,1-2H3
InChIKeyFTSMNZFIULDJMM-UHFFFAOYSA-N
MW967.91 g/mol
LogP17.37
Rot. Bonds4

About CID 73057620

CID 73057620 (PubChem CID 73057620) has the molecular formula C73H13NO4 and a molecular weight of 967.91 g/mol.

Molecular Properties

Compound NameCID 73057620
PubChem CID73057620
Molecular FormulaC73H13NO4
Molecular Weight967.91 g/mol
Exact Mass967.08
IUPAC Name—
SMILESCOC(=O)C1=C(C(=O)OC)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73N1Cc1ccccc1
InChIInChI=1S/C73H13NO4/c1-77-70(75)68-69(71(76)78-2)74(8-9-6-4-3-5-7-9)73-66-60-54-44-32-24-16-12-10-11-14-18(16)26(32)36-30-22(14)23-15(11)19-17-13(10)21-20(12)28-34(24)42-48-38(28)39-29(21)35-25(17)33-27(19)37-31(23)41-40(30)52(46(36)54)62(66)63-53(41)47(37)55-45(33)51-43(35)49(39)57-56(48)64(58(60)50(42)44)72(68,73)65(57)59(51)61(55)67(63)73/h3-7H,8H2,1-2H3
InChIKeyFTSMNZFIULDJMM-UHFFFAOYSA-N
XLogP17.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.91
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 73057620?
The IUPAC name of CID 73057620 (CID 73057620) is not available.
What is the SMILES notation for CID 73057620?
The canonical SMILES for CID 73057620 is COC(=O)C1=C(C(=O)OC)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73N1Cc1ccccc1.
What is the InChIKey of CID 73057620?
The InChIKey is FTSMNZFIULDJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H13NO4/c1-77-70(75)68-69(71(76)78-2)74(8-9-6-4-3-5-7-9)73-66-60-54-44-32-24-16-12-10-11-14-18(16)26(32)36-30-22(14)23-15(11)19-17-13(10)21-20(12)28-34(24)42-48-38(28)39-29(21)35-25(17)33-27(19)37-31(23)41-40(30)52(46(36)54)62(66)63-53(41)47(37)55-45(33)51-43(35)49(39)57-56(48)64(58(60)50(42)44)72(68,73)65(57)59(51)61(55)67(63)73/h3-7H,8H2,1-2H3.
What are the key properties of CID 73057620?
CID 73057620 has a molecular weight of 967.91 g/mol, XLogP of 17.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73057620 is sourced from PubChem (CID 73057620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).