[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate

C35H50N2O4 — CID 162980789

IUPAC[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H](NC(=O)c2ccccc2)CCC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]21
InChIInChI=1S/C35H50N2O4/c1-22(37(6)7)31-29(39)20-35(5)28-15-14-27-25(19-26(28)17-18-34(31,35)4)13-16-30(33(27,3)21-41-23(2)38)36-32(40)24-11-9-8-10-12-24/h8-12,17,19,22,27-31,39H,13-16,18,20-21H2,1-7H3,(H,36,40)/t22-,27+,28+,29+,30-,31-,33+,34+,35-/m0/s1
InChIKeyDNYDYJVMCPIMMQ-BZTLBABMSA-N
MW562.80 g/mol
LogP5.77
Rot. Bonds6

About [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate

[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate (PubChem CID 162980789) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate.

Molecular Properties

Compound Name[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate
PubChem CID162980789
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H](NC(=O)c2ccccc2)CCC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]21
InChIInChI=1S/C35H50N2O4/c1-22(37(6)7)31-29(39)20-35(5)28-15-14-27-25(19-26(28)17-18-34(31,35)4)13-16-30(33(27,3)21-41-23(2)38)36-32(40)24-11-9-8-10-12-24/h8-12,17,19,22,27-31,39H,13-16,18,20-21H2,1-7H3,(H,36,40)/t22-,27+,28+,29+,30-,31-,33+,34+,35-/m0/s1
InChIKeyDNYDYJVMCPIMMQ-BZTLBABMSA-N
XLogP5.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 85261623
[(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
[(6S,7R,8R,9S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-9-hydroxy-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
CID 101421923
[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
CID 50908831
(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol
CID 162994785
[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
CID 5491700
N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]cyclohexanecarboxamide
CID 23635747
N-[(7S,12S,14R)-15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 143271026
N-[(3R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
CID 91482344
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 22214072
N-[(1R,2R,3R,4R)-3-benzamido-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 100805840

Frequently Asked Questions

What is the IUPAC name of [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate?
The IUPAC name of [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate (CID 162980789) is [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate.
What is the SMILES notation for [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate?
The canonical SMILES for [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate is CC(=O)OC[C@@]1(C)[C@@H](NC(=O)c2ccccc2)CCC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]21.
What is the InChIKey of [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate?
The InChIKey is DNYDYJVMCPIMMQ-BZTLBABMSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-22(37(6)7)31-29(39)20-35(5)28-15-14-27-25(19-26(28)17-18-34(31,35)4)13-16-30(33(27,3)21-41-23(2)38)36-32(40)24-11-9-8-10-12-24/h8-12,17,19,22,27-31,39H,13-16,18,20-21H2,1-7H3,(H,36,40)/t22-,27+,28+,29+,30-,31-,33+,34+,35-/m0/s1.
What are the key properties of [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate?
[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate has a molecular weight of 562.80 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate is sourced from PubChem (CID 162980789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).