[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate

C35H50N2O5 — CID 10415806

IUPAC[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)c5ccccc5)C=C[C@@]4(O)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35+/m0/s1
InChIKeySQULXMOMDPJQNT-GFCZYIHWSA-N
MW578.79 g/mol
LogP4.75
Rot. Bonds6

About [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate

[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate (PubChem CID 10415806) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate.

Molecular Properties

Compound Name[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate
PubChem CID10415806
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)c5ccccc5)C=C[C@@]4(O)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35+/m0/s1
InChIKeySQULXMOMDPJQNT-GFCZYIHWSA-N
XLogP4.75
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate?
The IUPAC name of [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate (CID 10415806) is [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate.
What is the SMILES notation for [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate?
The canonical SMILES for [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)c5ccccc5)C=C[C@@]4(O)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate?
The InChIKey is SQULXMOMDPJQNT-GFCZYIHWSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35+/m0/s1.
What are the key properties of [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate?
[(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate has a molecular weight of 578.79 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate is sourced from PubChem (CID 10415806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).