[(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate

C31H45N3O3 — CID 163068618

IUPAC[(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate
SMILESCC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]1C2
InChIInChI=1S/C31H45N3O3/c1-18(17-32-20(3)35)7-10-27-19(2)29-28(34-33-27)16-26-24-9-8-22-15-23(37-21(4)36)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26H,7,9-17H2,1-6H3,(H,32,35)/t18-,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyMNWSPEJGVNYUQL-NSKGYINISA-N
MW507.72 g/mol
LogP5.40
Rot. Bonds6

About [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate

[(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate (PubChem CID 163068618) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate
PubChem CID163068618
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name[(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate
SMILESCC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]1C2
InChIInChI=1S/C31H45N3O3/c1-18(17-32-20(3)35)7-10-27-19(2)29-28(34-33-27)16-26-24-9-8-22-15-23(37-21(4)36)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26H,7,9-17H2,1-6H3,(H,32,35)/t18-,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyMNWSPEJGVNYUQL-NSKGYINISA-N
XLogP5.40
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,8S,9S,12S,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 99643440
[(1R,2R,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 124821252
[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 51690027
[(1R,2S,4S,8R,9S,12R,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 51690010
[(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 124897595
[(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 99566892
[(1S,2S,4S,8S,9S,12S,13R)-6-[4-(dimethylcarbamoylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 22214065
[(1S,2R,4S,5S,9S,12R,13R,16S)-5-[(2S)-3-acetamido-2-methylpropyl]-4-hydroxy-7,9,13-trimethyl-6-oxo-16-pentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,18-dienyl] acetate
CID 124897467
[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125113764
[(1S,2R,7S,8S,9S,12R,13R,16R)-5-[(2R)-3-acetamido-2-methylpropyl]-7,9,13-trimethyl-6-oxo-16-pentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dienyl] acetate
CID 124898799
[(9S,13R)-6-(4-acetamido-3-methylbutyl)-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 10128495
[(1S,2R,4R,8S,9S,12R,13R,16R)-6-[(3R)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate
CID 51690084

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate?
The IUPAC name of [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate (CID 163068618) is [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate.
What is the SMILES notation for [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate?
The canonical SMILES for [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate is CC(=O)NC[C@H](C)CCc1nnc2c(c1C)[C@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](OC(C)=O)CC[C@@]43C)[C@@H]1C2.
What is the InChIKey of [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate?
The InChIKey is MNWSPEJGVNYUQL-NSKGYINISA-N. The full InChI is InChI=1S/C31H45N3O3/c1-18(17-32-20(3)35)7-10-27-19(2)29-28(34-33-27)16-26-24-9-8-22-15-23(37-21(4)36)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26H,7,9-17H2,1-6H3,(H,32,35)/t18-,23+,24-,25+,26+,30+,31-/m1/s1.
What are the key properties of [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate?
[(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate has a molecular weight of 507.72 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10R,13S,14R,17S)-7-[(3R)-4-acetamido-3-methylbutyl]-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl] acetate is sourced from PubChem (CID 163068618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).