[(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate

C35H48N2O4 — CID 10370577

IUPAC[(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-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)CCC(=CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45
InChIInChI=1S/C35H48N2O4/c1-21(37(6)7)30-28(41-22(2)38)19-35(5)26-18-27-31-25(17-24(26)15-16-34(30,35)4)13-14-29(33(31,3)20-40-27)36-32(39)23-11-9-8-10-12-23/h8-12,15,17,21,26-31H,13-14,16,18-20H2,1-7H3,(H,36,39)/t21-,26+,27-,28+,29-,30-,31-,33+,34+,35-/m0/s1
InChIKeyVPLQJQHDLIDIFV-IVCHFRTESA-N
MW560.78 g/mol
LogP5.79
Rot. Bonds5

About [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate

[(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate (PubChem CID 10370577) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate
PubChem CID10370577
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Name[(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-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)CCC(=CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45
InChIInChI=1S/C35H48N2O4/c1-21(37(6)7)30-28(41-22(2)38)19-35(5)26-18-27-31-25(17-24(26)15-16-34(30,35)4)13-14-29(33(31,3)20-40-27)36-32(39)23-11-9-8-10-12-23/h8-12,15,17,21,26-31H,13-14,16,18-20H2,1-7H3,(H,36,39)/t21-,26+,27-,28+,29-,30-,31-,33+,34+,35-/m0/s1
InChIKeyVPLQJQHDLIDIFV-IVCHFRTESA-N
XLogP5.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate?
The IUPAC name of [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate (CID 10370577) is [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate.
What is the SMILES notation for [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate?
The canonical SMILES for [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-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)CCC(=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,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate?
The InChIKey is VPLQJQHDLIDIFV-IVCHFRTESA-N. The full InChI is InChI=1S/C35H48N2O4/c1-21(37(6)7)30-28(41-22(2)38)19-35(5)26-18-27-31-25(17-24(26)15-16-34(30,35)4)13-14-29(33(31,3)20-40-27)36-32(39)23-11-9-8-10-12-23/h8-12,15,17,21,26-31H,13-14,16,18-20H2,1-7H3,(H,36,39)/t21-,26+,27-,28+,29-,30-,31-,33+,34+,35-/m0/s1.
What are the key properties of [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate?
[(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate has a molecular weight of 560.78 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6R,7S,8R,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,12-dien-6-yl] acetate is sourced from PubChem (CID 10370577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).