[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate

C35H48N2O5 — CID 162893957

IUPAC[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3C[C@@H]4OC[C@]5(C)[C@@H](NC(=O)c6ccccc6)[C@H](O)C=C(CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45
InChIInChI=1S/C35H48N2O5/c1-20(37(6)7)29-28(42-21(2)38)18-35(5)25-17-27-30-24(15-23(25)13-14-34(29,35)4)16-26(39)31(33(30,3)19-41-27)36-32(40)22-11-9-8-10-12-22/h8-13,16,20,25-31,39H,14-15,17-19H2,1-7H3,(H,36,40)/t20-,25+,26+,27-,28+,29-,30-,31-,33-,34+,35-/m0/s1
InChIKeyQNOJJJBDYRTJIJ-NHKZMATNSA-N
MW576.78 g/mol
LogP4.76
Rot. Bonds5

About [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate

[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate (PubChem CID 162893957) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate
PubChem CID162893957
Molecular FormulaC35H48N2O5
Molecular Weight576.78 g/mol
Exact Mass576.36
IUPAC Name[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3C[C@@H]4OC[C@]5(C)[C@@H](NC(=O)c6ccccc6)[C@H](O)C=C(CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45
InChIInChI=1S/C35H48N2O5/c1-20(37(6)7)29-28(42-21(2)38)18-35(5)25-17-27-30-24(15-23(25)13-14-34(29,35)4)16-26(39)31(33(30,3)19-41-27)36-32(40)22-11-9-8-10-12-22/h8-13,16,20,25-31,39H,14-15,17-19H2,1-7H3,(H,36,40)/t20-,25+,26+,27-,28+,29-,30-,31-,33-,34+,35-/m0/s1
InChIKeyQNOJJJBDYRTJIJ-NHKZMATNSA-N
XLogP4.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate?
The IUPAC name of [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate (CID 162893957) is [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate.
What is the SMILES notation for [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate?
The canonical SMILES for [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3C[C@@H]4OC[C@]5(C)[C@@H](NC(=O)c6ccccc6)[C@H](O)C=C(CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45.
What is the InChIKey of [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate?
The InChIKey is QNOJJJBDYRTJIJ-NHKZMATNSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-20(37(6)7)29-28(42-21(2)38)18-35(5)25-17-27-30-24(15-23(25)13-14-34(29,35)4)16-26(39)31(33(30,3)19-41-27)36-32(40)22-11-9-8-10-12-22/h8-13,16,20,25-31,39H,14-15,17-19H2,1-7H3,(H,36,40)/t20-,25+,26+,27-,28+,29-,30-,31-,33-,34+,35-/m0/s1.
What are the key properties of [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate?
[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate has a molecular weight of 576.78 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate is sourced from PubChem (CID 162893957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).