[(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

C35H48N2O4 — CID 163187506

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=C[C@H]5OC[C@]4(C)[C@H]5NC(=O)c4ccccc4)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H48N2O4/c1-21(37(6)7)30-29(41-22(2)38)19-35(5)27-14-13-26-25(17-24(27)15-16-34(30,35)4)18-28-31(33(26,3)20-40-28)36-32(39)23-11-9-8-10-12-23/h8-12,15,18,21,26-31H,13-14,16-17,19-20H2,1-7H3,(H,36,39)/t21-,26+,27+,28+,29+,30-,31-,33-,34+,35-/m0/s1
InChIKeyLEZNRQJMGICGFC-ZQRJVKGGSA-N
MW560.78 g/mol
LogP5.79
Rot. Bonds5

About [(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

[(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 (PubChem CID 163187506) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163187506
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=C[C@H]5OC[C@]4(C)[C@H]5NC(=O)c4ccccc4)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H48N2O4/c1-21(37(6)7)30-29(41-22(2)38)19-35(5)27-14-13-26-25(17-24(27)15-16-34(30,35)4)18-28-31(33(26,3)20-40-28)36-32(39)23-11-9-8-10-12-23/h8-12,15,18,21,26-31H,13-14,16-17,19-20H2,1-7H3,(H,36,39)/t21-,26+,27+,28+,29+,30-,31-,33-,34+,35-/m0/s1
InChIKeyLEZNRQJMGICGFC-ZQRJVKGGSA-N
XLogP5.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 44584024
16alpha-Hydroxy-NA-benzoylbuxadine
CID 10323868
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
buxusemine L
CID 177924594

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=C[C@H]5OC[C@]4(C)[C@H]5NC(=O)c4ccccc4)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(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?
The InChIKey is LEZNRQJMGICGFC-ZQRJVKGGSA-N. The full InChI is InChI=1S/C35H48N2O4/c1-21(37(6)7)30-29(41-22(2)38)19-35(5)27-14-13-26-25(17-24(27)15-16-34(30,35)4)18-28-31(33(26,3)20-40-28)36-32(39)23-11-9-8-10-12-23/h8-12,15,18,21,26-31H,13-14,16-17,19-20H2,1-7H3,(H,36,39)/t21-,26+,27+,28+,29+,30-,31-,33-,34+,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 560.78 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163187506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).