methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate

C50H58O9 — CID 71262621

IUPACmethyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C(C)C2C3=C(OC4=C2C1(C(C)C(C)C)Oc1c(CC=C(C)C)c2c(c(OC)c14)C=CC(C)(CCC=C(C)C)O2)c1ccccc1C3=O
InChIInChI=1S/C50H58O9/c1-26(2)16-15-23-48(10)24-22-35-41(58-48)34(20-19-27(3)4)44-38(42(35)55-11)45-39-36(37-40(51)32-17-13-14-18-33(32)43(37)57-45)30(8)46(52)49(54,25-21-29(7)47(53)56-12)50(39,59-44)31(9)28(5)6/h13-14,16-19,21-22,24,28,30-31,36,54H,15,20,23,25H2,1-12H3/b29-21-
InChIKeyLKHVJJRXEMBYNE-ANYBSYGZSA-N
MW803.00 g/mol
LogP9.96
Rot. Bonds11

About methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate

methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate (PubChem CID 71262621) has the molecular formula C50H58O9 and a molecular weight of 803.00 g/mol. Its IUPAC name is methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate
PubChem CID71262621
Molecular FormulaC50H58O9
Molecular Weight803.00 g/mol
Exact Mass802.41
IUPAC Namemethyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC1(O)C(=O)C(C)C2C3=C(OC4=C2C1(C(C)C(C)C)Oc1c(CC=C(C)C)c2c(c(OC)c14)C=CC(C)(CCC=C(C)C)O2)c1ccccc1C3=O
InChIInChI=1S/C50H58O9/c1-26(2)16-15-23-48(10)24-22-35-41(58-48)34(20-19-27(3)4)44-38(42(35)55-11)45-39-36(37-40(51)32-17-13-14-18-33(32)43(37)57-45)30(8)46(52)49(54,25-21-29(7)47(53)56-12)50(39,59-44)31(9)28(5)6/h13-14,16-19,21-22,24,28,30-31,36,54H,15,20,23,25H2,1-12H3/b29-21-
InChIKeyLKHVJJRXEMBYNE-ANYBSYGZSA-N
XLogP9.96
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate (CID 71262621) is methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC1(O)C(=O)C(C)C2C3=C(OC4=C2C1(C(C)C(C)C)Oc1c(CC=C(C)C)c2c(c(OC)c14)C=CC(C)(CCC=C(C)C)O2)c1ccccc1C3=O.
What is the InChIKey of methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
The InChIKey is LKHVJJRXEMBYNE-ANYBSYGZSA-N. The full InChI is InChI=1S/C50H58O9/c1-26(2)16-15-23-48(10)24-22-35-41(58-48)34(20-19-27(3)4)44-38(42(35)55-11)45-39-36(37-40(51)32-17-13-14-18-33(32)43(37)57-45)30(8)46(52)49(54,25-21-29(7)47(53)56-12)50(39,59-44)31(9)28(5)6/h13-14,16-19,21-22,24,28,30-31,36,54H,15,20,23,25H2,1-12H3/b29-21-.
What are the key properties of methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate has a molecular weight of 803.00 g/mol, XLogP of 9.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[15-hydroxy-26-methoxy-13,22-dimethyl-16-(3-methylbutan-2-yl)-19-(3-methylbut-2-enyl)-22-(4-methylpent-3-enyl)-10,14-dioxo-2,17,21-trioxaheptacyclo[14.11.1.03,11.04,9.012,28.018,27.020,25]octacosa-1(28),3(11),4,6,8,18,20(25),23,26-nonaen-15-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71262621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).