(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one

C30H44N4O2 — CID 155544161

IUPAC(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one
SMILESO=C1CCC[C@@H]2[C@H]3CCCN4CC([C@@H]5CC[C@H]6[C@@H]7[C@@H](CCCN75)CN5C(=O)CCC[C@H]65)=C[C@@H](CN12)[C@@H]34
InChIInChI=1S/C30H44N4O2/c35-27-9-2-8-26-23-11-12-24(32-14-3-5-19(30(23)32)17-33(26)27)20-15-21-18-34-25(7-1-10-28(34)36)22-6-4-13-31(16-20)29(21)22/h15,19,21-26,29-30H,1-14,16-18H2/t19-,21-,22+,23+,24-,25+,26+,29-,30-/m0/s1
InChIKeySVARGOXDJHAGJN-ARYDGDJYSA-N
MW492.71 g/mol
LogP3.27
Rot. Bonds1

About (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one

(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one (PubChem CID 155544161) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one.

Molecular Properties

Compound Name(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one
PubChem CID155544161
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Name(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one
SMILESO=C1CCC[C@@H]2[C@H]3CCCN4CC([C@@H]5CC[C@H]6[C@@H]7[C@@H](CCCN75)CN5C(=O)CCC[C@H]65)=C[C@@H](CN12)[C@@H]34
InChIInChI=1S/C30H44N4O2/c35-27-9-2-8-26-23-11-12-24(32-14-3-5-19(30(23)32)17-33(26)27)20-15-21-18-34-25(7-1-10-28(34)36)22-6-4-13-31(16-20)29(21)22/h15,19,21-26,29-30H,1-14,16-18H2/t19-,21-,22+,23+,24-,25+,26+,29-,30-/m0/s1
InChIKeySVARGOXDJHAGJN-ARYDGDJYSA-N
XLogP3.27
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one?
The IUPAC name of (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one (CID 155544161) is (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one.
What is the SMILES notation for (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one?
The canonical SMILES for (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one is O=C1CCC[C@@H]2[C@H]3CCCN4CC([C@@H]5CC[C@H]6[C@@H]7[C@@H](CCCN75)CN5C(=O)CCC[C@H]65)=C[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one?
The InChIKey is SVARGOXDJHAGJN-ARYDGDJYSA-N. The full InChI is InChI=1S/C30H44N4O2/c35-27-9-2-8-26-23-11-12-24(32-14-3-5-19(30(23)32)17-33(26)27)20-15-21-18-34-25(7-1-10-28(34)36)22-6-4-13-31(16-20)29(21)22/h15,19,21-26,29-30H,1-14,16-18H2/t19-,21-,22+,23+,24-,25+,26+,29-,30-/m0/s1.
What are the key properties of (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one?
(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one has a molecular weight of 492.71 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one is sourced from PubChem (CID 155544161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).