tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate

C34H48NO12P — CID 143752261

IUPACtert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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(OO)c1)C(=O)OC(C)C/C=C\CC1OC(C)(C)OC1C/C=C/2
InChIInChI=1S/C34H48NO12P/c1-9-19-40-48(39,41-20-10-2)42-21-18-35(32(37)46-33(4,5)6)26-22-25-15-13-17-28-27(44-34(7,8)45-28)16-12-11-14-24(3)43-31(36)30(25)29(23-26)47-38/h9-13,15,22-24,27-28,38H,1-2,14,16-21H2,3-8H3/b12-11-,15-13+
InChIKeyCBSVUNUVWOCSHV-XGRKLIJNSA-N
MW693.73 g/mol
LogP7.63
Rot. Bonds12

About tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (PubChem CID 143752261) has the molecular formula C34H48NO12P and a molecular weight of 693.73 g/mol. Its IUPAC name is tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
PubChem CID143752261
Molecular FormulaC34H48NO12P
Molecular Weight693.73 g/mol
Exact Mass693.29
IUPAC Nametert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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(OO)c1)C(=O)OC(C)C/C=C\CC1OC(C)(C)OC1C/C=C/2
InChIInChI=1S/C34H48NO12P/c1-9-19-40-48(39,41-20-10-2)42-21-18-35(32(37)46-33(4,5)6)26-22-25-15-13-17-28-27(44-34(7,8)45-28)16-12-11-14-24(3)43-31(36)30(25)29(23-26)47-38/h9-13,15,22-24,27-28,38H,1-2,14,16-21H2,3-8H3/b12-11-,15-13+
InChIKeyCBSVUNUVWOCSHV-XGRKLIJNSA-N
XLogP7.63
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate (CID 143752261) is tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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(OO)c1)C(=O)OC(C)C/C=C\CC1OC(C)(C)OC1C/C=C/2.
What is the InChIKey of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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 CBSVUNUVWOCSHV-XGRKLIJNSA-N. The full InChI is InChI=1S/C34H48NO12P/c1-9-19-40-48(39,41-20-10-2)42-21-18-35(32(37)46-33(4,5)6)26-22-25-15-13-17-28-27(44-34(7,8)45-28)16-12-11-14-24(3)43-31(36)30(25)29(23-26)47-38/h9-13,15,22-24,27-28,38H,1-2,14,16-21H2,3-8H3/b12-11-,15-13+.
What are the key properties of tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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 693.73 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(2E,11Z)-18-hydroperoxy-7,7,14-trimethyl-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 143752261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).