27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane

C50H58NO5- — CID 159048717

About 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane

27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane (PubChem CID 159048717) has the molecular formula C50H58NO5- and a molecular weight of 753.02 g/mol. Its IUPAC name is 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane.

Molecular Properties

• Compound Name: 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane
• PubChem CID: 159048717
• Molecular Formula: C50H58NO5-
• Molecular Weight: 753.02 g/mol
• Exact Mass: 752.43
• IUPAC Name: 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane
• SMILES: C.C.CC.CC.Cc1cc2c([O-])c(c1)Cc1cc(-c3ccccc3)cc(c1O)Cc1cc(-c3ccccc3)cc(c1OCC(N)=O)Cc1cc(C)cc(c1O)C2
• InChI: InChI=1S/C44H39NO5.2C2H6.2CH4/c1-26-13-32-21-33-14-27(2)16-35(42(33)48)23-38-19-31(29-11-7-4-8-12-29)20-39(44(38)50-25-40(45)46)24-37-18-30(28-9-5-3-6-10-28)17-36(43(37)49)22-34(15-26)41(32)47;2*1-2;;/h3-20,47-49H,21-25H2,1-2H3,(H2,45,46);2*1-2H3;2*1H4/p-1
• InChIKey: JWZINOFSXIUEJL-UHFFFAOYSA-M
• XLogP: 10.99
• TPSA: 115.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.02
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane?

The IUPAC name of 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane (CID 159048717) is 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane.

What is the SMILES notation for 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane?

The canonical SMILES for 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane is C.C.CC.CC.Cc1cc2c([O-])c(c1)Cc1cc(-c3ccccc3)cc(c1O)Cc1cc(-c3ccccc3)cc(c1OCC(N)=O)Cc1cc(C)cc(c1O)C2.

What is the InChIKey of 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane?

The InChIKey is JWZINOFSXIUEJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H39NO5.2C2H6.2CH4/c1-26-13-32-21-33-14-27(2)16-35(42(33)48)23-38-19-31(29-11-7-4-8-12-29)20-39(44(38)50-25-40(45)46)24-37-18-30(28-9-5-3-6-10-28)17-36(43(37)49)22-34(15-26)41(32)47;2*1-2;;/h3-20,47-49H,21-25H2,1-2H3,(H2,45,46);2*1-2H3;2*1H4/p-1.

What are the key properties of 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane?

27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane has a molecular weight of 753.02 g/mol, XLogP of 10.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(2-amino-2-oxoethoxy)-26,28-dihydroxy-5,23-dimethyl-11,17-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-olate;ethane;methane is sourced from PubChem (CID 159048717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).