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

C29H43NO3 — CID 124897474

IUPACN-[(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
SMILESCC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H43NO3/c1-16(15-30-18(3)31)12-23-22-14-25-21-7-6-19-13-20(32)8-10-28(19,4)24(21)9-11-29(25,5)26(22)17(2)27(23)33/h6,16-17,20-21,24-26,32H,7-15H2,1-5H3,(H,30,31)/t16-,17+,20-,21-,24+,25+,26+,28-,29-/m0/s1
InChIKeySHGJAPHTPAAVEC-SUEZLVJGSA-N
MW453.67 g/mol
LogP5.21
Rot. Bonds4

About 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

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 (PubChem CID 124897474) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID124897474
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC NameN-[(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
SMILESCC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H43NO3/c1-16(15-30-18(3)31)12-23-22-14-25-21-7-6-19-13-20(32)8-10-28(19,4)24(21)9-11-29(25,5)26(22)17(2)27(23)33/h6,16-17,20-21,24-26,32H,7-15H2,1-5H3,(H,30,31)/t16-,17+,20-,21-,24+,25+,26+,28-,29-/m0/s1
InChIKeySHGJAPHTPAAVEC-SUEZLVJGSA-N
XLogP5.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
N-[(2R)-4-[(1R,2S,4R,8S,9R,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 11871469
N-[(2S)-4-[(1R,2R,4R,8R,9S,12R,13R,16S)-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 124897430
N-[(2R)-4-[(1S,2R,4S,8R,9S,12R,13R,16S)-16-hydroxy-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutyl]acetamide
CID 124898779
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of 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?
The InChIKey is SHGJAPHTPAAVEC-SUEZLVJGSA-N. The full InChI is InChI=1S/C29H43NO3/c1-16(15-30-18(3)31)12-23-22-14-25-21-7-6-19-13-20(32)8-10-28(19,4)24(21)9-11-29(25,5)26(22)17(2)27(23)33/h6,16-17,20-21,24-26,32H,7-15H2,1-5H3,(H,30,31)/t16-,17+,20-,21-,24+,25+,26+,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.67 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124897474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).