CID 163099499

C61H72N4O7 — CID 163099499

IUPAC—
SMILESN[C@@H]1NC[C@H]2c3c1ccc1c3[C@H](c3c[nH]c4cn(cc34)[C@H]3Oc4cc(CCC(=O)C[C@H](O)[C@H]5C=C[C@@H](C6CCCCC6)C[C@H]5O)c(O)cc4OC#CC4(CCCC4)[C@@H]3C#C[C@@H]1O)C1(CCCC1)C21CCCC1
InChIInChI=1S/C61H72N4O7/c62-57-42-17-16-41-48(67)19-18-45-58(65-34-44-43(32-63-47(44)35-65)56-55(41)54(42)46(33-64-57)60(22-6-7-23-60)61(56)24-8-9-25-61)72-53-29-38(49(68)31-52(53)71-27-26-59(45)20-4-5-21-59)12-14-39(66)30-51(70)40-15-13-37(28-50(40)69)36-10-2-1-3-11-36/h13,15-17,29,31-32,34-37,40,45-46,48,50-51,56-58,63-64,67-70H,1-12,14,20-25,28,30,33,62H2/t37-,40+,45-,46+,48+,50-,51+,56+,57-,58+/m1/s1
InChIKeyIOXKDADISWCEMU-OLGJPIEDSA-N
MW973.27 g/mol
LogP10.13
Rot. Bonds7

About CID 163099499

CID 163099499 (PubChem CID 163099499) has the molecular formula C61H72N4O7 and a molecular weight of 973.27 g/mol.

Molecular Properties

Compound NameCID 163099499
PubChem CID163099499
Molecular FormulaC61H72N4O7
Molecular Weight973.27 g/mol
Exact Mass972.54
IUPAC Name—
SMILESN[C@@H]1NC[C@H]2c3c1ccc1c3[C@H](c3c[nH]c4cn(cc34)[C@H]3Oc4cc(CCC(=O)C[C@H](O)[C@H]5C=C[C@@H](C6CCCCC6)C[C@H]5O)c(O)cc4OC#CC4(CCCC4)[C@@H]3C#C[C@@H]1O)C1(CCCC1)C21CCCC1
InChIInChI=1S/C61H72N4O7/c62-57-42-17-16-41-48(67)19-18-45-58(65-34-44-43(32-63-47(44)35-65)56-55(41)54(42)46(33-64-57)60(22-6-7-23-60)61(56)24-8-9-25-61)72-53-29-38(49(68)31-52(53)71-27-26-59(45)20-4-5-21-59)12-14-39(66)30-51(70)40-15-13-37(28-50(40)69)36-10-2-1-3-11-36/h13,15-17,29,31-32,34-37,40,45-46,48,50-51,56-58,63-64,67-70H,1-12,14,20-25,28,30,33,62H2/t37-,40+,45-,46+,48+,50-,51+,56+,57-,58+/m1/s1
InChIKeyIOXKDADISWCEMU-OLGJPIEDSA-N
XLogP10.13
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.27
LogP ≤ 510.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163099499?
The IUPAC name of CID 163099499 (CID 163099499) is not available.
What is the SMILES notation for CID 163099499?
The canonical SMILES for CID 163099499 is N[C@@H]1NC[C@H]2c3c1ccc1c3[C@H](c3c[nH]c4cn(cc34)[C@H]3Oc4cc(CCC(=O)C[C@H](O)[C@H]5C=C[C@@H](C6CCCCC6)C[C@H]5O)c(O)cc4OC#CC4(CCCC4)[C@@H]3C#C[C@@H]1O)C1(CCCC1)C21CCCC1.
What is the InChIKey of CID 163099499?
The InChIKey is IOXKDADISWCEMU-OLGJPIEDSA-N. The full InChI is InChI=1S/C61H72N4O7/c62-57-42-17-16-41-48(67)19-18-45-58(65-34-44-43(32-63-47(44)35-65)56-55(41)54(42)46(33-64-57)60(22-6-7-23-60)61(56)24-8-9-25-61)72-53-29-38(49(68)31-52(53)71-27-26-59(45)20-4-5-21-59)12-14-39(66)30-51(70)40-15-13-37(28-50(40)69)36-10-2-1-3-11-36/h13,15-17,29,31-32,34-37,40,45-46,48,50-51,56-58,63-64,67-70H,1-12,14,20-25,28,30,33,62H2/t37-,40+,45-,46+,48+,50-,51+,56+,57-,58+/m1/s1.
What are the key properties of CID 163099499?
CID 163099499 has a molecular weight of 973.27 g/mol, XLogP of 10.13, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163099499 is sourced from PubChem (CID 163099499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).