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

C47H66NO8- — CID 57372723

IUPACN-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
SMILESC=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCC1(CCCOCc2ccccc2)OCCO1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C47H67NO8/c1-5-42(49)44(54-37-40-27-18-13-19-28-40)43(53-36-39-25-16-12-17-26-39)41(48(45(50)51)46(2,3)4)29-20-9-7-6-8-10-21-30-47(55-33-34-56-47)31-22-32-52-35-38-23-14-11-15-24-38/h5,11-19,23-28,41-44,49H,1,6-10,20-22,29-37H2,2-4H3,(H,50,51)/p-1/t41-,42+,43-,44-/m1/s1
InChIKeyCZFBJGXRYFBICS-GHZPUDFRSA-M
MW773.04 g/mol
LogP8.77
Rot. Bonds27

About 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

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 (PubChem CID 57372723) has the molecular formula C47H66NO8- and a molecular weight of 773.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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 CID57372723
Molecular FormulaC47H66NO8-
Molecular Weight773.04 g/mol
Exact Mass772.48
IUPAC NameN-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
SMILESC=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCC1(CCCOCc2ccccc2)OCCO1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C47H67NO8/c1-5-42(49)44(54-37-40-27-18-13-19-28-40)43(53-36-39-25-16-12-17-26-39)41(48(45(50)51)46(2,3)4)29-20-9-7-6-8-10-21-30-47(55-33-34-56-47)31-22-32-52-35-38-23-14-11-15-24-38/h5,11-19,23-28,41-44,49H,1,6-10,20-22,29-37H2,2-4H3,(H,50,51)/p-1/t41-,42+,43-,44-/m1/s1
InChIKeyCZFBJGXRYFBICS-GHZPUDFRSA-M
XLogP8.77
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCC1(CCCOCc2ccccc2)OCCO1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CZFBJGXRYFBICS-GHZPUDFRSA-M. The full InChI is InChI=1S/C47H67NO8/c1-5-42(49)44(54-37-40-27-18-13-19-28-40)43(53-36-39-25-16-12-17-26-39)41(48(45(50)51)46(2,3)4)29-20-9-7-6-8-10-21-30-47(55-33-34-56-47)31-22-32-52-35-38-23-14-11-15-24-38/h5,11-19,23-28,41-44,49H,1,6-10,20-22,29-37H2,2-4H3,(H,50,51)/p-1/t41-,42+,43-,44-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 773.04 g/mol, XLogP of 8.77, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57372723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).