N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide

C21H25NO6 — CID 155542941

IUPACN-[(1S,2S,4S,5S,7R,8R,9S,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]formamide
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]2NC=O
InChIInChI=1S/C21H25NO6/c1-9(2)19-14(27-19)15-21(28-15)18(3)5-4-10-11(7-25-16(10)24)12(18)6-13-20(21,26-13)17(19)22-8-23/h8-9,12-15,17H,4-7H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1
InChIKeyNKKIQIFTFHYQRR-RWBWCDHPSA-N
MW387.43 g/mol
LogP0.86
Rot. Bonds3

About N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide

N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide (PubChem CID 155542941) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide.

Molecular Properties

Compound NameN-[(1S,2S,4S,5S,7R,8R,9S,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]formamide
PubChem CID155542941
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC NameN-[(1S,2S,4S,5S,7R,8R,9S,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]formamide
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]2NC=O
InChIInChI=1S/C21H25NO6/c1-9(2)19-14(27-19)15-21(28-15)18(3)5-4-10-11(7-25-16(10)24)12(18)6-13-20(21,26-13)17(19)22-8-23/h8-9,12-15,17H,4-7H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1
InChIKeyNKKIQIFTFHYQRR-RWBWCDHPSA-N
XLogP0.86
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide?
The IUPAC name of N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide (CID 155542941) is N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide.
What is the SMILES notation for N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide?
The canonical SMILES for N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide 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]2NC=O.
What is the InChIKey of N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide?
The InChIKey is NKKIQIFTFHYQRR-RWBWCDHPSA-N. The full InChI is InChI=1S/C21H25NO6/c1-9(2)19-14(27-19)15-21(28-15)18(3)5-4-10-11(7-25-16(10)24)12(18)6-13-20(21,26-13)17(19)22-8-23/h8-9,12-15,17H,4-7H2,1-3H3,(H,22,23)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide?
N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide has a molecular weight of 387.43 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S,5S,7R,8R,9S,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]formamide is sourced from PubChem (CID 155542941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).