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

C30H47NO3 — CID 124898779

IUPACN-[(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
SMILESCC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@]3(C)CC[C@@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@H]3C[C@]2(C)O1
InChIInChI=1S/C30H47NO3/c1-18(17-31-20(3)32)7-10-26-19(2)27-29(5)14-12-24-23(25(29)16-30(27,6)34-26)9-8-21-15-22(33)11-13-28(21,24)4/h8,18,22-25,27,33H,7,9-17H2,1-6H3,(H,31,32)/t18-,22+,23-,24-,25-,27+,28+,29+,30+/m1/s1
InChIKeyJVOPMXCHSMZBAS-NVDXHCHISA-N
MW469.71 g/mol
LogP6.15
Rot. Bonds5

About 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

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 (PubChem CID 124898779) has the molecular formula C30H47NO3 and a molecular weight of 469.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID124898779
Molecular FormulaC30H47NO3
Molecular Weight469.71 g/mol
Exact Mass469.36
IUPAC NameN-[(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
SMILESCC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@]3(C)CC[C@@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@H]3C[C@]2(C)O1
InChIInChI=1S/C30H47NO3/c1-18(17-31-20(3)32)7-10-26-19(2)27-29(5)14-12-24-23(25(29)16-30(27,6)34-26)9-8-21-15-22(33)11-13-28(21,24)4/h8,18,22-25,27,33H,7,9-17H2,1-6H3,(H,31,32)/t18-,22+,23-,24-,25-,27+,28+,29+,30+/m1/s1
InChIKeyJVOPMXCHSMZBAS-NVDXHCHISA-N
XLogP6.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
[6-(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] propanoate
CID 3651773
[(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] butanoate
CID 124897520
[6-(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] butanoate
CID 3656737
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
[(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,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] propanoate
CID 99571019
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H](C)CCC1=C(C)[C@H]2[C@@]3(C)CC[C@@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@H]3C[C@]2(C)O1.
What is the InChIKey of 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?
The InChIKey is JVOPMXCHSMZBAS-NVDXHCHISA-N. The full InChI is InChI=1S/C30H47NO3/c1-18(17-31-20(3)32)7-10-26-19(2)27-29(5)14-12-24-23(25(29)16-30(27,6)34-26)9-8-21-15-22(33)11-13-28(21,24)4/h8,18,22-25,27,33H,7,9-17H2,1-6H3,(H,31,32)/t18-,22+,23-,24-,25-,27+,28+,29+,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.71 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124898779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).