(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one

C40H48N2O3 — CID 126660139

IUPAC(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@@]5(N)[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C40H48N2O3/c1-25-18-34-35(42(22-25)23-26-8-11-30(12-9-26)44-29-6-4-3-5-7-29)33-21-38-24-37(38)20-32-31(39(37,41)16-17-40(33,38)45-34)13-10-27-19-28(43)14-15-36(27,32)2/h3-9,11-12,19,25,31-35H,10,13-18,20-24,41H2,1-2H3/t25-,31+,32-,33+,34+,35-,36-,37?,38?,39+,40+/m0/s1
InChIKeyPZEZHNJRZXGNEW-RIUFFRGLSA-N
MW604.84 g/mol
LogP7.44
Rot. Bonds4

About (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one

(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one (PubChem CID 126660139) has the molecular formula C40H48N2O3 and a molecular weight of 604.84 g/mol. Its IUPAC name is (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one.

Molecular Properties

Compound Name(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
PubChem CID126660139
Molecular FormulaC40H48N2O3
Molecular Weight604.84 g/mol
Exact Mass604.37
IUPAC Name(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
SMILESC[C@H]1C[C@H]2O[C@@]34CC[C@@]5(N)[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C40H48N2O3/c1-25-18-34-35(42(22-25)23-26-8-11-30(12-9-26)44-29-6-4-3-5-7-29)33-21-38-24-37(38)20-32-31(39(37,41)16-17-40(33,38)45-34)13-10-27-19-28(43)14-15-36(27,32)2/h3-9,11-12,19,25,31-35H,10,13-18,20-24,41H2,1-2H3/t25-,31+,32-,33+,34+,35-,36-,37?,38?,39+,40+/m0/s1
InChIKeyPZEZHNJRZXGNEW-RIUFFRGLSA-N
XLogP7.44
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one?
The IUPAC name of (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one (CID 126660139) is (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one.
What is the SMILES notation for (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one?
The canonical SMILES for (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one is C[C@H]1C[C@H]2O[C@@]34CC[C@@]5(N)[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC56CC63C[C@@H]4[C@@H]2N(Cc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one?
The InChIKey is PZEZHNJRZXGNEW-RIUFFRGLSA-N. The full InChI is InChI=1S/C40H48N2O3/c1-25-18-34-35(42(22-25)23-26-8-11-30(12-9-26)44-29-6-4-3-5-7-29)33-21-38-24-37(38)20-32-31(39(37,41)16-17-40(33,38)45-34)13-10-27-19-28(43)14-15-36(27,32)2/h3-9,11-12,19,25,31-35H,10,13-18,20-24,41H2,1-2H3/t25-,31+,32-,33+,34+,35-,36-,37?,38?,39+,40+/m0/s1.
What are the key properties of (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one?
(5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one has a molecular weight of 604.84 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9S,11R,13R,16R,17R,25R,26S)-16-amino-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one is sourced from PubChem (CID 126660139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).