CID 163161701

C66H81N5O7 — CID 163161701

IUPAC—
SMILESCCNC[C@@H]1[C@H]2c3[nH]ccc3[C@H]3CC(=O)C[C@H]4NC5(CCCCC5)[C@H]([C@H]5CC[C@@H]6[C@@H](CC[C@]7(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C8=CCNC(N)=C8)c8ccc9ccccc9c8)c8cc(O)c(OC)cc8CCC7=O)[C@@H]6O)[C@@H]15)[C@@H]2[C@@H]34
InChIInChI=1S/C66H81N5O7/c1-3-68-35-50-58-43-18-24-65(64(77)45(43)14-15-46(58)62-61-59-49(44-20-26-70-63(44)60(50)61)31-42(72)32-51(59)71-66(62)21-7-4-8-22-66)23-17-40(48-34-54(75)55(78-2)29-39(48)13-16-56(65)76)28-52(73)53(74)33-47(41-19-25-69-57(67)30-41)38-12-11-36-9-5-6-10-37(36)27-38/h5-6,9-12,19-20,26-27,29-30,34,40,43,45-47,49-53,58-62,64,68-71,73-75,77H,3-4,7-8,13-16,18,21-22,24-25,28,31-33,35,67H2,1-2H3/t40-,43-,45-,46+,47+,49-,50+,51-,52+,53-,58-,59+,60-,61-,62-,64-,65+/m1/s1
InChIKeyRGGKWRBNDQWRRW-KHAPITEYSA-N
MW1056.40 g/mol
LogP8.51
Rot. Bonds11

About CID 163161701

CID 163161701 (PubChem CID 163161701) has the molecular formula C66H81N5O7 and a molecular weight of 1056.40 g/mol.

Molecular Properties

Compound NameCID 163161701
PubChem CID163161701
Molecular FormulaC66H81N5O7
Molecular Weight1056.40 g/mol
Exact Mass1055.61
IUPAC Name—
SMILESCCNC[C@@H]1[C@H]2c3[nH]ccc3[C@H]3CC(=O)C[C@H]4NC5(CCCCC5)[C@H]([C@H]5CC[C@@H]6[C@@H](CC[C@]7(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C8=CCNC(N)=C8)c8ccc9ccccc9c8)c8cc(O)c(OC)cc8CCC7=O)[C@@H]6O)[C@@H]15)[C@@H]2[C@@H]34
InChIInChI=1S/C66H81N5O7/c1-3-68-35-50-58-43-18-24-65(64(77)45(43)14-15-46(58)62-61-59-49(44-20-26-70-63(44)60(50)61)31-42(72)32-51(59)71-66(62)21-7-4-8-22-66)23-17-40(48-34-54(75)55(78-2)29-39(48)13-16-56(65)76)28-52(73)53(74)33-47(41-19-25-69-57(67)30-41)38-12-11-36-9-5-6-10-37(36)27-38/h5-6,9-12,19-20,26-27,29-30,34,40,43,45-47,49-53,58-62,64,68-71,73-75,77H,3-4,7-8,13-16,18,21-22,24-25,28,31-33,35,67H2,1-2H3/t40-,43-,45-,46+,47+,49-,50+,51-,52+,53-,58-,59+,60-,61-,62-,64-,65+/m1/s1
InChIKeyRGGKWRBNDQWRRW-KHAPITEYSA-N
XLogP8.51
TPSA202.19 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001056.40
LogP ≤ 58.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163161701?
The IUPAC name of CID 163161701 (CID 163161701) is not available.
What is the SMILES notation for CID 163161701?
The canonical SMILES for CID 163161701 is CCNC[C@@H]1[C@H]2c3[nH]ccc3[C@H]3CC(=O)C[C@H]4NC5(CCCCC5)[C@H]([C@H]5CC[C@@H]6[C@@H](CC[C@]7(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C8=CCNC(N)=C8)c8ccc9ccccc9c8)c8cc(O)c(OC)cc8CCC7=O)[C@@H]6O)[C@@H]15)[C@@H]2[C@@H]34.
What is the InChIKey of CID 163161701?
The InChIKey is RGGKWRBNDQWRRW-KHAPITEYSA-N. The full InChI is InChI=1S/C66H81N5O7/c1-3-68-35-50-58-43-18-24-65(64(77)45(43)14-15-46(58)62-61-59-49(44-20-26-70-63(44)60(50)61)31-42(72)32-51(59)71-66(62)21-7-4-8-22-66)23-17-40(48-34-54(75)55(78-2)29-39(48)13-16-56(65)76)28-52(73)53(74)33-47(41-19-25-69-57(67)30-41)38-12-11-36-9-5-6-10-37(36)27-38/h5-6,9-12,19-20,26-27,29-30,34,40,43,45-47,49-53,58-62,64,68-71,73-75,77H,3-4,7-8,13-16,18,21-22,24-25,28,31-33,35,67H2,1-2H3/t40-,43-,45-,46+,47+,49-,50+,51-,52+,53-,58-,59+,60-,61-,62-,64-,65+/m1/s1.
What are the key properties of CID 163161701?
CID 163161701 has a molecular weight of 1056.40 g/mol, XLogP of 8.51, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163161701 is sourced from PubChem (CID 163161701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).