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

C35H50N2O3 — CID 14286097

IUPAC[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)c5ccccc5)C4(C)C)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H50N2O3/c1-22(37(7)8)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(33(27,3)4)36-32(39)24-12-10-9-11-13-24/h9-14,18,22,27-31H,15-17,19-21H2,1-8H3,(H,36,39)/t22-,27+,28+,29+,30-,31-,34+,35-/m0/s1
InChIKeyMWRHXXJGCFEZJP-JMVPJNHPSA-N
MW546.80 g/mol
LogP6.80
Rot. Bonds5

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

[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate (PubChem CID 14286097) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate.

Molecular Properties

Compound Name[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
PubChem CID14286097
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)c5ccccc5)C4(C)C)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H50N2O3/c1-22(37(7)8)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(33(27,3)4)36-32(39)24-12-10-9-11-13-24/h9-14,18,22,27-31H,15-17,19-21H2,1-8H3,(H,36,39)/t22-,27+,28+,29+,30-,31-,34+,35-/m0/s1
InChIKeyMWRHXXJGCFEZJP-JMVPJNHPSA-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

Computed Properties (RDKit)

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

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

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Related Compounds

16alpha-Hydroxy-NA-benzoylbuxadine
CID 10323868
N-[(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,4-trienyl]benzamide
CID 156011727
O10-Natafuranamine
CID 53316924
Cyclobuxeine F
CID 10370577
[(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-7-formyl-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 10768953
Semperviraminol
CID 10840694
Buxafuranamide
CID 53319583
Buxalongifolamidine
CID 53324854
[(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
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 102330026
[(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
[(1S,2R,5R,6S,8R,9S,10R,17R,20R)-20-benzamido-9-[(1S)-1-(dimethylamino)ethyl]-1,6,10-trimethyl-18-oxapentacyclo[15.2.1.02,15.05,13.06,10]icosa-12,15-dien-8-yl] acetate
CID 163187506

Frequently Asked Questions

What is the IUPAC name of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate?
The IUPAC name of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate (CID 14286097) is [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate.
What is the SMILES notation for [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate?
The canonical SMILES for [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)c5ccccc5)C4(C)C)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate?
The InChIKey is MWRHXXJGCFEZJP-JMVPJNHPSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-22(37(7)8)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(33(27,3)4)36-32(39)24-12-10-9-11-13-24/h9-14,18,22,27-31H,15-17,19-21H2,1-8H3,(H,36,39)/t22-,27+,28+,29+,30-,31-,34+,35-/m0/s1.
What are the key properties of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate?
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-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,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate is sourced from PubChem (CID 14286097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).