[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate

C35H50N2O5 — CID 44566297

IUPAC[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@@H](O)[C@H](NC(=O)c5ccccc5)C(C)(C)[C@@H]41)O[C@H]3C[C@]1(C)[C@@H]([C@H](C)N(C)C)CC[C@@]21C
InChIInChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)/t20-,24+,25+,26-,27-,28-,29-,30-,33-,34+,35+/m0/s1
InChIKeyJMNDJFQMPPGUNI-NSEPDUHCSA-N
MW578.79 g/mol
LogP4.98
Rot. Bonds5

About [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate

[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate (PubChem CID 44566297) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate
PubChem CID44566297
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@@H](O)[C@H](NC(=O)c5ccccc5)C(C)(C)[C@@H]41)O[C@H]3C[C@]1(C)[C@@H]([C@H](C)N(C)C)CC[C@@]21C
InChIInChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)/t20-,24+,25+,26-,27-,28-,29-,30-,33-,34+,35+/m0/s1
InChIKeyJMNDJFQMPPGUNI-NSEPDUHCSA-N
XLogP4.98
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate?
The IUPAC name of [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate (CID 44566297) is [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate.
What is the SMILES notation for [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate?
The canonical SMILES for [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@@H](O)[C@H](NC(=O)c5ccccc5)C(C)(C)[C@@H]41)O[C@H]3C[C@]1(C)[C@@H]([C@H](C)N(C)C)CC[C@@]21C.
What is the InChIKey of [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate?
The InChIKey is JMNDJFQMPPGUNI-NSEPDUHCSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)/t20-,24+,25+,26-,27-,28-,29-,30-,33-,34+,35+/m0/s1.
What are the key properties of [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate?
[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate has a molecular weight of 578.79 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.01,18.03,8.012,16]nonadec-3-en-9-yl] acetate is sourced from PubChem (CID 44566297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).