N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide

C25H34N2O4 — CID 154201202

IUPACN-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide
SMILESCC(=O)N[C@H]1CC[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C
InChIInChI=1S/C25H34N2O4/c1-13-6-7-19-23(3,4)20(27-14(2)28)8-9-25(19)24(13,5)11-16-18(29)10-15-17(21(16)31-25)12-26-22(15)30/h10,13,19-20,29H,6-9,11-12H2,1-5H3,(H,26,30)(H,27,28)/t13-,19-,20-,24+,25-/m0/s1
InChIKeyLQDGZEVBOHLRTA-RGXVLITJSA-N
MW426.56 g/mol
LogP3.69
Rot. Bonds1

About N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide

N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide (PubChem CID 154201202) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide
PubChem CID154201202
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide
SMILESCC(=O)N[C@H]1CC[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C
InChIInChI=1S/C25H34N2O4/c1-13-6-7-19-23(3,4)20(27-14(2)28)8-9-25(19)24(13,5)11-16-18(29)10-15-17(21(16)31-25)12-26-22(15)30/h10,13,19-20,29H,6-9,11-12H2,1-5H3,(H,26,30)(H,27,28)/t13-,19-,20-,24+,25-/m0/s1
InChIKeyLQDGZEVBOHLRTA-RGXVLITJSA-N
XLogP3.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide?
The IUPAC name of N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide (CID 154201202) is N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide.
What is the SMILES notation for N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide?
The canonical SMILES for N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide is CC(=O)N[C@H]1CC[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C.
What is the InChIKey of N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide?
The InChIKey is LQDGZEVBOHLRTA-RGXVLITJSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-13-6-7-19-23(3,4)20(27-14(2)28)8-9-25(19)24(13,5)11-16-18(29)10-15-17(21(16)31-25)12-26-22(15)30/h10,13,19-20,29H,6-9,11-12H2,1-5H3,(H,26,30)(H,27,28)/t13-,19-,20-,24+,25-/m0/s1.
What are the key properties of N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide?
N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide has a molecular weight of 426.56 g/mol, XLogP of 3.69, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,13R,14S,17S,19S)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-19-yl]acetamide is sourced from PubChem (CID 154201202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).