tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate

C47H67NO8 — CID 11828796

IUPACtert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate
SMILESC=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCC1(CCCOCc2ccccc2)OCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C47H67NO8/c1-5-42(49)44(53-37-40-27-18-13-19-28-40)43(52-36-39-25-16-12-17-26-39)41(48-45(50)56-46(2,3)4)29-20-9-7-6-8-10-21-30-47(54-33-34-55-47)31-22-32-51-35-38-23-14-11-15-24-38/h5,11-19,23-28,41-44,49H,1,6-10,20-22,29-37H2,2-4H3,(H,48,50)/t41-,42+,43-,44-/m1/s1
InChIKeyYHZUJQOXKMTUIE-GHZPUDFRSA-N
MW774.05 g/mol
LogP9.85
Rot. Bonds27

About tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate

tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate (PubChem CID 11828796) has the molecular formula C47H67NO8 and a molecular weight of 774.05 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate
PubChem CID11828796
Molecular FormulaC47H67NO8
Molecular Weight774.05 g/mol
Exact Mass773.49
IUPAC Nametert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate
SMILESC=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCC1(CCCOCc2ccccc2)OCCO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C47H67NO8/c1-5-42(49)44(53-37-40-27-18-13-19-28-40)43(52-36-39-25-16-12-17-26-39)41(48-45(50)56-46(2,3)4)29-20-9-7-6-8-10-21-30-47(54-33-34-55-47)31-22-32-51-35-38-23-14-11-15-24-38/h5,11-19,23-28,41-44,49H,1,6-10,20-22,29-37H2,2-4H3,(H,48,50)/t41-,42+,43-,44-/m1/s1
InChIKeyYHZUJQOXKMTUIE-GHZPUDFRSA-N
XLogP9.85
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.05
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate with MolForge

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Related Compounds

N-tert-butyl-N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate
CID 57372723
[(2S,3S,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexadec-15-en-2-yl] methanesulfonate
CID 11193512
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
CID 11977014
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
tert-butyl N-[(2R,3R)-2-(2-phenylmethoxyethyl)oxolan-3-yl]carbamate;ethane
CID 143391209
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690
tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate
CID 22996340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate (CID 11828796) is tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate is C=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCC1(CCCOCc2ccccc2)OCCO1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate?
The InChIKey is YHZUJQOXKMTUIE-GHZPUDFRSA-N. The full InChI is InChI=1S/C47H67NO8/c1-5-42(49)44(53-37-40-27-18-13-19-28-40)43(52-36-39-25-16-12-17-26-39)41(48-45(50)56-46(2,3)4)29-20-9-7-6-8-10-21-30-47(54-33-34-55-47)31-22-32-51-35-38-23-14-11-15-24-38/h5,11-19,23-28,41-44,49H,1,6-10,20-22,29-37H2,2-4H3,(H,48,50)/t41-,42+,43-,44-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate?
tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate has a molecular weight of 774.05 g/mol, XLogP of 9.85, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-15-[2-(3-phenylmethoxypropyl)-1,3-dioxolan-2-yl]pentadec-1-en-6-yl]carbamate is sourced from PubChem (CID 11828796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).