tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate

C30H61NO9 — CID 11192487

IUPACtert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate
SMILESCOCOC[C@@H](O)[C@H](OCOC)[C@H](CCCCCCCCCC[C@@H](CC(C)C)OCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H61NO9/c1-24(2)19-25(38-22-35-7)17-15-13-11-9-10-12-14-16-18-26(31-29(33)40-30(3,4)5)28(39-23-36-8)27(32)20-37-21-34-6/h24-28,32H,9-23H2,1-8H3,(H,31,33)/t25-,26-,27+,28+/m0/s1
InChIKeySBZVNERXAZIFSA-YVHASNINSA-N
MW579.82 g/mol
LogP5.79
Rot. Bonds26

About tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate

tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate (PubChem CID 11192487) has the molecular formula C30H61NO9 and a molecular weight of 579.82 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate
PubChem CID11192487
Molecular FormulaC30H61NO9
Molecular Weight579.82 g/mol
Exact Mass579.43
IUPAC Nametert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate
SMILESCOCOC[C@@H](O)[C@H](OCOC)[C@H](CCCCCCCCCC[C@@H](CC(C)C)OCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H61NO9/c1-24(2)19-25(38-22-35-7)17-15-13-11-9-10-12-14-16-18-26(31-29(33)40-30(3,4)5)28(39-23-36-8)27(32)20-37-21-34-6/h24-28,32H,9-23H2,1-8H3,(H,31,33)/t25-,26-,27+,28+/m0/s1
InChIKeySBZVNERXAZIFSA-YVHASNINSA-N
XLogP5.79
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate
CID 162648050
tert-butyl N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 44156682
tert-butyl N-[(2S,3R,4S)-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)-5-(3,3,3-trifluoropropylamino)pentan-2-yl]carbamate
CID 149956054
tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate
CID 11496323
tert-butyl N-[(1S)-1-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate
CID 11514962
tert-butyl N-[(1S)-1-[(2S,6R)-6-(hydroxymethyl)oxan-2-yl]-3-methylbutyl]carbamate
CID 11659448
tert-butyl N-[(4S,5R,6S)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 14216312
tert-butyl N-(1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl)carbamate
CID 14478742
tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate
CID 14478743
tert-butyl N-[(1R,2S)-3-cyclohexyl-1-(methoxymethoxy)-1-(oxiran-2-yl)propan-2-yl]carbamate
CID 14590842
tert-butyl N-[(2S,3R,4S)-5-azido-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
CID 14590847
tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
CID 14654443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate (CID 11192487) is tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate is COCOC[C@@H](O)[C@H](OCOC)[C@H](CCCCCCCCCC[C@@H](CC(C)C)OCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate?
The InChIKey is SBZVNERXAZIFSA-YVHASNINSA-N. The full InChI is InChI=1S/C30H61NO9/c1-24(2)19-25(38-22-35-7)17-15-13-11-9-10-12-14-16-18-26(31-29(33)40-30(3,4)5)28(39-23-36-8)27(32)20-37-21-34-6/h24-28,32H,9-23H2,1-8H3,(H,31,33)/t25-,26-,27+,28+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate?
tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate has a molecular weight of 579.82 g/mol, XLogP of 5.79, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4S,15S)-2-hydroxy-1,3,15-tris(methoxymethoxy)-17-methyloctadecan-4-yl]carbamate is sourced from PubChem (CID 11192487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).