[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate

C35H50N2O3 — CID 163040964

IUPAC[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(=CC3=CC[C@]2(C)[C@H]1[C@H](C)NC(=O)c1ccccc1)CC[C@H](N(C)C)C4(C)C
InChIInChI=1S/C35H50N2O3/c1-22(36-32(39)24-12-10-9-11-13-24)31-29(40-23(2)38)21-35(6)28-16-15-27-25(20-26(28)18-19-34(31,35)5)14-17-30(37(7)8)33(27,3)4/h9-13,18,20,22,27-31H,14-17,19,21H2,1-8H3,(H,36,39)/t22-,27-,28+,29+,30-,31-,34+,35-/m0/s1
InChIKeyCENKOCMUALZZQV-DWKOSBPRSA-N
MW546.80 g/mol
LogP6.80
Rot. Bonds5

About [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate

[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate (PubChem CID 163040964) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate.

Molecular Properties

Compound Name[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
PubChem CID163040964
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(=CC3=CC[C@]2(C)[C@H]1[C@H](C)NC(=O)c1ccccc1)CC[C@H](N(C)C)C4(C)C
InChIInChI=1S/C35H50N2O3/c1-22(36-32(39)24-12-10-9-11-13-24)31-29(40-23(2)38)21-35(6)28-16-15-27-25(20-26(28)18-19-34(31,35)5)14-17-30(37(7)8)33(27,3)4/h9-13,18,20,22,27-31H,14-17,19,21H2,1-8H3,(H,36,39)/t22-,27-,28+,29+,30-,31-,34+,35-/m0/s1
InChIKeyCENKOCMUALZZQV-DWKOSBPRSA-N
XLogP6.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The IUPAC name of [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate (CID 163040964) is [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate.
What is the SMILES notation for [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The canonical SMILES for [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(=CC3=CC[C@]2(C)[C@H]1[C@H](C)NC(=O)c1ccccc1)CC[C@H](N(C)C)C4(C)C.
What is the InChIKey of [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The InChIKey is CENKOCMUALZZQV-DWKOSBPRSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-22(36-32(39)24-12-10-9-11-13-24)31-29(40-23(2)38)21-35(6)28-16-15-27-25(20-26(28)18-19-34(31,35)5)14-17-30(37(7)8)33(27,3)4/h9-13,18,20,22,27-31H,14-17,19,21H2,1-8H3,(H,36,39)/t22-,27-,28+,29+,30-,31-,34+,35-/m0/s1.
What are the key properties of [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate has a molecular weight of 546.80 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate is sourced from PubChem (CID 163040964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).