[(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

C31H45NO4 — CID 124898799

IUPAC[(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
SMILESCC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O
InChIInChI=1S/C31H45NO4/c1-17(16-32-19(3)33)13-25-24-15-27-23-8-7-21-14-22(36-20(4)34)9-11-30(21,5)26(23)10-12-31(27,6)28(24)18(2)29(25)35/h7,17-18,22-23,26-28H,8-16H2,1-6H3,(H,32,33)/t17-,18+,22-,23-,26-,27-,28-,30+,31+/m1/s1
InChIKeyKESBUZBXJMXUNA-HSVFXPRASA-N
MW495.70 g/mol
LogP5.78
Rot. Bonds5

About [(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

[(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 (PubChem CID 124898799) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124898799
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name[(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
SMILESCC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O
InChIInChI=1S/C31H45NO4/c1-17(16-32-19(3)33)13-25-24-15-27-23-8-7-21-14-22(36-20(4)34)9-11-30(21,5)26(23)10-12-31(27,6)28(24)18(2)29(25)35/h7,17-18,22-23,26-28H,8-16H2,1-6H3,(H,32,33)/t17-,18+,22-,23-,26-,27-,28-,30+,31+/m1/s1
InChIKeyKESBUZBXJMXUNA-HSVFXPRASA-N
XLogP5.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

N-[(2S)-3-[(1R,2R,7R,8S,9S,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-pentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dienyl]-2-methylpropyl]acetamide
CID 124897474
N-[3-(16-hydroxy-7,9,13-trimethyl-6-oxo-5-pentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dienyl)-2-methylpropyl]acetamide
CID 3741296
[(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
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(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
[(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
[(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,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
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O.
What is the InChIKey of [(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?
The InChIKey is KESBUZBXJMXUNA-HSVFXPRASA-N. The full InChI is InChI=1S/C31H45NO4/c1-17(16-32-19(3)33)13-25-24-15-27-23-8-7-21-14-22(36-20(4)34)9-11-30(21,5)26(23)10-12-31(27,6)28(24)18(2)29(25)35/h7,17-18,22-23,26-28H,8-16H2,1-6H3,(H,32,33)/t17-,18+,22-,23-,26-,27-,28-,30+,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.70 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124898799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).