[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate

C26H36N2O7 — CID 162643540

IUPAC[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C26H36N2O7/c1-12(2)24-18(34-24)19-26(35-19)23(3)8-7-13-14(11-31-20(13)29)15(23)10-17-25(26,33-17)22(24)32-21(30)16(28)6-4-5-9-27/h12,15-19,22H,4-11,27-28H2,1-3H3/t15-,16-,17-,18-,19-,22+,23-,24-,25+,26+/m0/s1
InChIKeyUWRMNLIRKFWKGK-KAIOPDTJSA-N
MW488.58 g/mol
LogP1.11
Rot. Bonds7

About [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate

[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate (PubChem CID 162643540) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate
PubChem CID162643540
Molecular FormulaC26H36N2O7
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C26H36N2O7/c1-12(2)24-18(34-24)19-26(35-19)23(3)8-7-13-14(11-31-20(13)29)15(23)10-17-25(26,33-17)22(24)32-21(30)16(28)6-4-5-9-27/h12,15-19,22H,4-11,27-28H2,1-3H3/t15-,16-,17-,18-,19-,22+,23-,24-,25+,26+/m0/s1
InChIKeyUWRMNLIRKFWKGK-KAIOPDTJSA-N
XLogP1.11
TPSA142.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate (CID 162643540) is [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate?
The InChIKey is UWRMNLIRKFWKGK-KAIOPDTJSA-N. The full InChI is InChI=1S/C26H36N2O7/c1-12(2)24-18(34-24)19-26(35-19)23(3)8-7-13-14(11-31-20(13)29)15(23)10-17-25(26,33-17)22(24)32-21(30)16(28)6-4-5-9-27/h12,15-19,22H,4-11,27-28H2,1-3H3/t15-,16-,17-,18-,19-,22+,23-,24-,25+,26+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate?
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate has a molecular weight of 488.58 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 162643540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).