tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

C37H54NO13P — CID 173488292

IUPACtert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
SMILESC=CCOP(=O)(OCC=C)OCCN(C(=O)OC(C)(C)C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\[C@@H](O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C37H54NO13P/c1-11-19-45-52(42,46-20-12-2)47-21-18-38(35(41)51-36(5,6)7)28-22-27-14-13-15-30-33(50-37(8,9)49-30)29(39)17-16-25(3)26(4)48-34(40)32(27)31(23-28)44-24-43-10/h11-14,16-17,22-23,25-26,29-30,33,39H,1-2,15,18-21,24H2,3-10H3/b14-13?,17-16-/t25-,26+,29-,30+,33-/m1/s1
InChIKeyCYKOHVZGPVEFNE-PBTGJWQRSA-N
MW751.81 g/mol
LogP6.98
Rot. Bonds14

About tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (PubChem CID 173488292) has the molecular formula C37H54NO13P and a molecular weight of 751.81 g/mol. Its IUPAC name is tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
PubChem CID173488292
Molecular FormulaC37H54NO13P
Molecular Weight751.81 g/mol
Exact Mass751.33
IUPAC Nametert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
SMILESC=CCOP(=O)(OCC=C)OCCN(C(=O)OC(C)(C)C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\[C@@H](O)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C37H54NO13P/c1-11-19-45-52(42,46-20-12-2)47-21-18-38(35(41)51-36(5,6)7)28-22-27-14-13-15-30-33(50-37(8,9)49-30)29(39)17-16-25(3)26(4)48-34(40)32(27)31(23-28)44-24-43-10/h11-14,16-17,22-23,25-26,29-30,33,39H,1-2,15,18-21,24H2,3-10H3/b14-13?,17-16-/t25-,26+,29-,30+,33-/m1/s1
InChIKeyCYKOHVZGPVEFNE-PBTGJWQRSA-N
XLogP6.98
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The IUPAC name of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (CID 173488292) is tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate is C=CCOP(=O)(OCC=C)OCCN(C(=O)OC(C)(C)C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\[C@@H](O)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
The InChIKey is CYKOHVZGPVEFNE-PBTGJWQRSA-N. The full InChI is InChI=1S/C37H54NO13P/c1-11-19-45-52(42,46-20-12-2)47-21-18-38(35(41)51-36(5,6)7)28-22-27-14-13-15-30-33(50-37(8,9)49-30)29(39)17-16-25(3)26(4)48-34(40)32(27)31(23-28)44-24-43-10/h11-14,16-17,22-23,25-26,29-30,33,39H,1-2,15,18-21,24H2,3-10H3/b14-13?,17-16-/t25-,26+,29-,30+,33-/m1/s1.
What are the key properties of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate?
tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate has a molecular weight of 751.81 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate is sourced from PubChem (CID 173488292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).