N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide

C24H37NO5 — CID 58123210

IUPACN-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide
SMILESC=C[C@@H](O)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CC
InChIInChI=1S/C24H37NO5/c1-6-21(26)20(25-23(27)7-2)14-29-24-18(5)16(3)17(4)22(30-24)15-28-13-19-11-9-8-10-12-19/h6,8-12,16-18,20-22,24,26H,1,7,13-15H2,2-5H3,(H,25,27)/t16-,17+,18?,20-,21+,22?,24+/m0/s1
InChIKeyCEBUAVGDKAEJAQ-VMEAXYITSA-N
MW419.56 g/mol
LogP3.29
Rot. Bonds11

About N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide

N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide (PubChem CID 58123210) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide
PubChem CID58123210
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide
SMILESC=C[C@@H](O)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CC
InChIInChI=1S/C24H37NO5/c1-6-21(26)20(25-23(27)7-2)14-29-24-18(5)16(3)17(4)22(30-24)15-28-13-19-11-9-8-10-12-19/h6,8-12,16-18,20-22,24,26H,1,7,13-15H2,2-5H3,(H,25,27)/t16-,17+,18?,20-,21+,22?,24+/m0/s1
InChIKeyCEBUAVGDKAEJAQ-VMEAXYITSA-N
XLogP3.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
CID 87208189
(2R,4S,5S)-3,4,5-trimethyl-2-pent-4-enoxy-6-(phenylmethoxymethyl)oxane
CID 167536300
benzyl N-[(2S,3R)-1-[(3S,4R,5S)-5-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypent-4-en-2-yl]carbamate
CID 166012226
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(2S,4S,5S)-4-ethyl-2-methoxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxane
CID 167640329
N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
CID 71817255
benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid
CID 162013866
benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate
CID 130468250
[(2S,3S,4R)-1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-benzoyloxy-2-(8-phenyloctanoylamino)octadecan-4-yl] benzoate
CID 58220190
(4R,5R)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-ol
CID 159970118
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide
CID 123296744
N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide
CID 154965529

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide (CID 58123210) is N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide is C=C[C@@H](O)[C@H](CO[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1C)NC(=O)CC.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide?
The InChIKey is CEBUAVGDKAEJAQ-VMEAXYITSA-N. The full InChI is InChI=1S/C24H37NO5/c1-6-21(26)20(25-23(27)7-2)14-29-24-18(5)16(3)17(4)22(30-24)15-28-13-19-11-9-8-10-12-19/h6,8-12,16-18,20-22,24,26H,1,7,13-15H2,2-5H3,(H,25,27)/t16-,17+,18?,20-,21+,22?,24+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide?
N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide has a molecular weight of 419.56 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]propanamide is sourced from PubChem (CID 58123210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).