[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate

C35H50N2O4 — CID 162907814

IUPAC[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H](NC(=O)c2ccccc2)CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13
InChIInChI=1S/C35H50N2O4/c1-22(37(6)7)25-15-17-32(4)27-14-13-26-31(3,21-41-23(2)38)28(36-30(40)24-11-9-8-10-12-24)16-18-34(26)20-35(27,34)29(39)19-33(25,32)5/h8-12,22,25-28H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1
InChIKeyPNQBFAHMYRZNDC-UYOCFAOYSA-N
MW562.80 g/mol
LogP5.90
Rot. Bonds6

About [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate

[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate (PubChem CID 162907814) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
PubChem CID162907814
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H](NC(=O)c2ccccc2)CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13
InChIInChI=1S/C35H50N2O4/c1-22(37(6)7)25-15-17-32(4)27-14-13-26-31(3,21-41-23(2)38)28(36-30(40)24-11-9-8-10-12-24)16-18-34(26)20-35(27,34)29(39)19-33(25,32)5/h8-12,22,25-28H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1
InChIKeyPNQBFAHMYRZNDC-UYOCFAOYSA-N
XLogP5.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate with MolForge

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Related Compounds

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
Pachysandrine A
CID 201813
Buxmicrophylline E
CID 45267915
[(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
buxusemine L
CID 177924594
O-Acetyl-N-benzoylbuxidienine
CID 182745
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-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 11249447
[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-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 12313881
[(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
[(3R,5S,8R,9S,10S,12R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-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-12-yl] acetate
CID 21631691
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 25242751

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
The IUPAC name of [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate (CID 162907814) is [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate.
What is the SMILES notation for [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
The canonical SMILES for [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate is CC(=O)OC[C@@]1(C)[C@@H](NC(=O)c2ccccc2)CC[C@]23C[C@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13.
What is the InChIKey of [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
The InChIKey is PNQBFAHMYRZNDC-UYOCFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-22(37(6)7)25-15-17-32(4)27-14-13-26-31(3,21-41-23(2)38)28(36-30(40)24-11-9-8-10-12-24)16-18-34(26)20-35(27,34)29(39)19-33(25,32)5/h8-12,22,25-28H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1.
What are the key properties of [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate?
[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate has a molecular weight of 562.80 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7R,8R,11S,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxo-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methyl acetate is sourced from PubChem (CID 162907814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).