ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate

C40H42N2O8 — CID 91145744

IUPACethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(COC(=O)C=C)C5=O.CC.CC.CC.CC
InChIInChI=1S/C32H18N2O8.4C2H6/c1-3-23(35)41-13-33-29(37)19-9-5-15-17-7-11-21-28-22(32(40)34(31(21)39)14-42-24(36)4-2)12-8-18(26(17)28)16-6-10-20(30(33)38)27(19)25(15)16;4*1-2/h3-12H,1-2,13-14H2;4*1-2H3
InChIKeyHLCUTTSKZMZOTL-UHFFFAOYSA-N
MW678.78 g/mol
LogP8.41
Rot. Bonds6

About ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate

ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate (PubChem CID 91145744) has the molecular formula C40H42N2O8 and a molecular weight of 678.78 g/mol. Its IUPAC name is ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate.

Molecular Properties

Compound Nameethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate
PubChem CID91145744
Molecular FormulaC40H42N2O8
Molecular Weight678.78 g/mol
Exact Mass678.29
IUPAC Nameethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(COC(=O)C=C)C5=O.CC.CC.CC.CC
InChIInChI=1S/C32H18N2O8.4C2H6/c1-3-23(35)41-13-33-29(37)19-9-5-15-17-7-11-21-28-22(32(40)34(31(21)39)14-42-24(36)4-2)12-8-18(26(17)28)16-6-10-20(30(33)38)27(19)25(15)16;4*1-2/h3-12H,1-2,13-14H2;4*1-2H3
InChIKeyHLCUTTSKZMZOTL-UHFFFAOYSA-N
XLogP8.41
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate?
The IUPAC name of ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate (CID 91145744) is ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate.
What is the SMILES notation for ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate?
The canonical SMILES for ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate is C=CC(=O)OCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(COC(=O)C=C)C5=O.CC.CC.CC.CC.
What is the InChIKey of ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate?
The InChIKey is HLCUTTSKZMZOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2O8.4C2H6/c1-3-23(35)41-13-33-29(37)19-9-5-15-17-7-11-21-28-22(32(40)34(31(21)39)14-42-24(36)4-2)12-8-18(26(17)28)16-6-10-20(30(33)38)27(19)25(15)16;4*1-2/h3-12H,1-2,13-14H2;4*1-2H3.
What are the key properties of ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate?
ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate has a molecular weight of 678.78 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[6,8,17,19-tetraoxo-18-(prop-2-enoyloxymethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]methyl prop-2-enoate is sourced from PubChem (CID 91145744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).