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

C34H48N2O3 — CID 163045570

IUPAC[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
SMILESCN[C@@H](C)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](NC(=O)c1ccccc1)C4(C)C
InChIInChI=1S/C34H48N2O3/c1-21(35-7)30-28(39-22(2)37)20-34(6)27-15-14-26-24(19-25(27)17-18-33(30,34)5)13-16-29(32(26,3)4)36-31(38)23-11-9-8-10-12-23/h8-12,17,19,21,26-30,35H,13-16,18,20H2,1-7H3,(H,36,38)/t21-,26+,27+,28+,29-,30-,33+,34-/m0/s1
InChIKeyPAYBPGDQZXJNMH-MYKLHEQQSA-N
MW532.77 g/mol
LogP6.46
Rot. Bonds5

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

[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate (PubChem CID 163045570) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate.

Molecular Properties

Compound Name[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
PubChem CID163045570
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
SMILESCN[C@@H](C)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](NC(=O)c1ccccc1)C4(C)C
InChIInChI=1S/C34H48N2O3/c1-21(35-7)30-28(39-22(2)37)20-34(6)27-15-14-26-24(19-25(27)17-18-33(30,34)5)13-16-29(32(26,3)4)36-31(38)23-11-9-8-10-12-23/h8-12,17,19,21,26-30,35H,13-16,18,20H2,1-7H3,(H,36,38)/t21-,26+,27+,28+,29-,30-,33+,34-/m0/s1
InChIKeyPAYBPGDQZXJNMH-MYKLHEQQSA-N
XLogP6.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

16alpha-Hydroxy-NA-benzoylbuxadine
CID 10323868
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
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
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-dienyl]benzamide
CID 101606430
[(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,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
buxusemine L
CID 177924594
O-Acetyl-N-benzoylbuxidienine
CID 182745
(+)-Buxafuranamide
CID 183658

Frequently Asked Questions

What is the IUPAC name of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The IUPAC name of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate (CID 163045570) is [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate.
What is the SMILES notation for [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The canonical SMILES for [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate is CN[C@@H](C)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](NC(=O)c1ccccc1)C4(C)C.
What is the InChIKey of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
The InChIKey is PAYBPGDQZXJNMH-MYKLHEQQSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-21(35-7)30-28(39-22(2)37)20-34(6)27-15-14-26-24(19-25(27)17-18-33(30,34)5)13-16-29(32(26,3)4)36-31(38)23-11-9-8-10-12-23/h8-12,17,19,21,26-30,35H,13-16,18,20H2,1-7H3,(H,36,38)/t21-,26+,27+,28+,29-,30-,33+,34-/m0/s1.
What are the key properties of [(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate?
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate has a molecular weight of 532.77 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 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-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate is sourced from PubChem (CID 163045570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).