[(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

C31H45NO5 — CID 124897467

IUPAC[(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
SMILESCC(=O)NC[C@@H](C)C[C@@H]1C(=O)C(C)=C2[C@]1(O)C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H45NO5/c1-17(16-32-19(3)33)13-25-27(35)18(2)28-30(6)12-10-24-23(26(30)15-31(25,28)36)8-7-21-14-22(37-20(4)34)9-11-29(21,24)5/h7,17,22-26,36H,8-16H2,1-6H3,(H,32,33)/t17-,22-,23-,24+,25+,26+,29-,30-,31-/m0/s1
InChIKeyNDJRZSBYTALTDY-HABKQKLOSA-N
MW511.70 g/mol
LogP4.90
Rot. Bonds5

About [(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

[(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 (PubChem CID 124897467) has the molecular formula C31H45NO5 and a molecular weight of 511.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124897467
Molecular FormulaC31H45NO5
Molecular Weight511.70 g/mol
Exact Mass511.33
IUPAC Name[(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
SMILESCC(=O)NC[C@@H](C)C[C@@H]1C(=O)C(C)=C2[C@]1(O)C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H45NO5/c1-17(16-32-19(3)33)13-25-27(35)18(2)28-30(6)12-10-24-23(26(30)15-31(25,28)36)8-7-21-14-22(37-20(4)34)9-11-29(21,24)5/h7,17,22-26,36H,8-16H2,1-6H3,(H,32,33)/t17-,22-,23-,24+,25+,26+,29-,30-,31-/m0/s1
InChIKeyNDJRZSBYTALTDY-HABKQKLOSA-N
XLogP4.90
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,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
[(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
[(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
[(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
[(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
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)NC[C@@H](C)C[C@@H]1C(=O)C(C)=C2[C@]1(O)C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of [(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?
The InChIKey is NDJRZSBYTALTDY-HABKQKLOSA-N. The full InChI is InChI=1S/C31H45NO5/c1-17(16-32-19(3)33)13-25-27(35)18(2)28-30(6)12-10-24-23(26(30)15-31(25,28)36)8-7-21-14-22(37-20(4)34)9-11-29(21,24)5/h7,17,22-26,36H,8-16H2,1-6H3,(H,32,33)/t17-,22-,23-,24+,25+,26+,29-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 511.70 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124897467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).