CID 162823935

C73H100N4O9 — CID 162823935

IUPAC—
SMILESCC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)C[C@@]1(CCC[C@]13CCO[C@]1(CCC[C@H](CNC)C1)C3)C/N=C(/N)NCC[C@@H]1[C@H]3Oc4cc(ccc4OC#CC[C@@H]3CC3(CCCC3)[C@@H]1CO)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C73H100N4O9/c1-6-46-29-48-15-14-47(46)30-53(79)39-72(22-11-21-71(72)24-27-84-73(42-71)23-9-12-45(37-73)40-75-4)43-77-69(74)76-25-18-54-58(41-78)70(19-7-8-20-70)38-50-13-10-26-83-61-17-16-49(34-63(61)86-67(50)54)68-60(81)35-57-62(85-68)36-64(82-5)66-56-32-52(28-44(2)3)59(80)33-51(56)31-55(48)65(57)66/h14-17,32-34,36,44-48,50,53-55,58,60,67-68,75,78-81H,6-9,11-13,18-25,27-31,35,37-43H2,1-5H3,(H3,74,76,77)/t45-,46-,47+,48+,50+,53-,54-,55-,58+,60+,67-,68-,71+,72-,73-/m0/s1
InChIKeyQAKUDGSSLLRFAA-PQNKPLOXSA-N
MW1177.62 g/mol
LogP12.02
Rot. Bonds7

About CID 162823935

CID 162823935 (PubChem CID 162823935) has the molecular formula C73H100N4O9 and a molecular weight of 1177.62 g/mol.

Molecular Properties

Compound NameCID 162823935
PubChem CID162823935
Molecular FormulaC73H100N4O9
Molecular Weight1177.62 g/mol
Exact Mass1176.75
IUPAC Name—
SMILESCC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)C[C@@]1(CCC[C@]13CCO[C@]1(CCC[C@H](CNC)C1)C3)C/N=C(/N)NCC[C@@H]1[C@H]3Oc4cc(ccc4OC#CC[C@@H]3CC3(CCCC3)[C@@H]1CO)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@H]2Cc1cc(O)c(CC(C)C)cc1-4
InChIInChI=1S/C73H100N4O9/c1-6-46-29-48-15-14-47(46)30-53(79)39-72(22-11-21-71(72)24-27-84-73(42-71)23-9-12-45(37-73)40-75-4)43-77-69(74)76-25-18-54-58(41-78)70(19-7-8-20-70)38-50-13-10-26-83-61-17-16-49(34-63(61)86-67(50)54)68-60(81)35-57-62(85-68)36-64(82-5)66-56-32-52(28-44(2)3)59(80)33-51(56)31-55(48)65(57)66/h14-17,32-34,36,44-48,50,53-55,58,60,67-68,75,78-81H,6-9,11-13,18-25,27-31,35,37-43H2,1-5H3,(H3,74,76,77)/t45-,46-,47+,48+,50+,53-,54-,55-,58+,60+,67-,68-,71+,72-,73-/m0/s1
InChIKeyQAKUDGSSLLRFAA-PQNKPLOXSA-N
XLogP12.02
TPSA189.51 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.62
LogP ≤ 512.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 162823935?
The IUPAC name of CID 162823935 (CID 162823935) is not available.
What is the SMILES notation for CID 162823935?
The canonical SMILES for CID 162823935 is CC[C@H]1C[C@H]2C=C[C@@H]1C[C@H](O)C[C@@]1(CCC[C@]13CCO[C@]1(CCC[C@H](CNC)C1)C3)C/N=C(/N)NCC[C@@H]1[C@H]3Oc4cc(ccc4OC#CC[C@@H]3CC3(CCCC3)[C@@H]1CO)[C@@H]1Oc3cc(OC)c4c(c3C[C@H]1O)[C@H]2Cc1cc(O)c(CC(C)C)cc1-4.
What is the InChIKey of CID 162823935?
The InChIKey is QAKUDGSSLLRFAA-PQNKPLOXSA-N. The full InChI is InChI=1S/C73H100N4O9/c1-6-46-29-48-15-14-47(46)30-53(79)39-72(22-11-21-71(72)24-27-84-73(42-71)23-9-12-45(37-73)40-75-4)43-77-69(74)76-25-18-54-58(41-78)70(19-7-8-20-70)38-50-13-10-26-83-61-17-16-49(34-63(61)86-67(50)54)68-60(81)35-57-62(85-68)36-64(82-5)66-56-32-52(28-44(2)3)59(80)33-51(56)31-55(48)65(57)66/h14-17,32-34,36,44-48,50,53-55,58,60,67-68,75,78-81H,6-9,11-13,18-25,27-31,35,37-43H2,1-5H3,(H3,74,76,77)/t45-,46-,47+,48+,50+,53-,54-,55-,58+,60+,67-,68-,71+,72-,73-/m0/s1.
What are the key properties of CID 162823935?
CID 162823935 has a molecular weight of 1177.62 g/mol, XLogP of 12.02, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162823935 is sourced from PubChem (CID 162823935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).