(2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

C48H55ClNO12P — CID 58142961

IUPAC(2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2=C(N4CCOCC4)C4CC5C(C)(C)OC(C/C=C(/C)C(=O)Oc6ccccc6Cl)(C4=O)C25O3)O1
InChIInChI=1S/C48H55ClNO12P/c1-27(2)12-11-19-46(8)20-18-31-40(59-46)30(16-15-28(3)4)41-36(42(31)61-63(54,55)56)39(51)37-38(50-22-24-57-25-23-50)32-26-35-45(6,7)62-47(43(32)52,48(35,37)60-41)21-17-29(5)44(53)58-34-14-10-9-13-33(34)49/h9-10,12-15,17-18,20,32,35H,11,16,19,21-26H2,1-8H3,(H2,54,55,56)/b29-17-
InChIKeyFFYTYFBGNDJROR-RHANQZHGSA-N
MW904.39 g/mol
LogP8.84
Rot. Bonds12

About (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate

(2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (PubChem CID 58142961) has the molecular formula C48H55ClNO12P and a molecular weight of 904.39 g/mol. Its IUPAC name is (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.

Molecular Properties

Compound Name(2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
PubChem CID58142961
Molecular FormulaC48H55ClNO12P
Molecular Weight904.39 g/mol
Exact Mass903.32
IUPAC Name(2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate
SMILESCC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2=C(N4CCOCC4)C4CC5C(C)(C)OC(C/C=C(/C)C(=O)Oc6ccccc6Cl)(C4=O)C25O3)O1
InChIInChI=1S/C48H55ClNO12P/c1-27(2)12-11-19-46(8)20-18-31-40(59-46)30(16-15-28(3)4)41-36(42(31)61-63(54,55)56)39(51)37-38(50-22-24-57-25-23-50)32-26-35-45(6,7)62-47(43(32)52,48(35,37)60-41)21-17-29(5)44(53)58-34-14-10-9-13-33(34)49/h9-10,12-15,17-18,20,32,35H,11,16,19,21-26H2,1-8H3,(H2,54,55,56)/b29-17-
InChIKeyFFYTYFBGNDJROR-RHANQZHGSA-N
XLogP8.84
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.39
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?
The IUPAC name of (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate (CID 58142961) is (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate.
What is the SMILES notation for (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?
The canonical SMILES for (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2OP(=O)(O)O)C(=O)C2=C(N4CCOCC4)C4CC5C(C)(C)OC(C/C=C(/C)C(=O)Oc6ccccc6Cl)(C4=O)C25O3)O1.
What is the InChIKey of (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?
The InChIKey is FFYTYFBGNDJROR-RHANQZHGSA-N. The full InChI is InChI=1S/C48H55ClNO12P/c1-27(2)12-11-19-46(8)20-18-31-40(59-46)30(16-15-28(3)4)41-36(42(31)61-63(54,55)56)39(51)37-38(50-22-24-57-25-23-50)32-26-35-45(6,7)62-47(43(32)52,48(35,37)60-41)21-17-29(5)44(53)58-34-14-10-9-13-33(34)49/h9-10,12-15,17-18,20,32,35H,11,16,19,21-26H2,1-8H3,(H2,54,55,56)/b29-17-.
What are the key properties of (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate?
(2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate has a molecular weight of 904.39 g/mol, XLogP of 8.84, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (Z)-2-methyl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-12-phosphonooxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]but-2-enoate is sourced from PubChem (CID 58142961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).