27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane

C50H57O6- — CID 157361496

IUPAC27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane
SMILESC.C.CC.CC.Cc1cc2c(O)c(c1)Cc1cc(-c3ccccc3)cc(c1OCC(=O)O)Cc1cc(C)cc(c1O)Cc1cc(-c3ccccc3)cc(c1[O-])C2
InChIInChI=1S/C44H38O6.2C2H6.2CH4/c1-26-13-32-21-36-17-30(28-9-5-3-6-10-28)18-37(43(36)49)22-33-14-27(2)16-35(42(33)48)24-39-20-31(29-11-7-4-8-12-29)19-38(23-34(15-26)41(32)47)44(39)50-25-40(45)46;2*1-2;;/h3-20,47-49H,21-25H2,1-2H3,(H,45,46);2*1-2H3;2*1H4/p-1
InChIKeyBIRQKQVKZAUQGZ-UHFFFAOYSA-M
MW754.00 g/mol
LogP11.59
Rot. Bonds5

About 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane

27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane (PubChem CID 157361496) has the molecular formula C50H57O6- and a molecular weight of 754.00 g/mol. Its IUPAC name is 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane.

Molecular Properties

Compound Name27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane
PubChem CID157361496
Molecular FormulaC50H57O6-
Molecular Weight754.00 g/mol
Exact Mass753.42
IUPAC Name27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane
SMILESC.C.CC.CC.Cc1cc2c(O)c(c1)Cc1cc(-c3ccccc3)cc(c1OCC(=O)O)Cc1cc(C)cc(c1O)Cc1cc(-c3ccccc3)cc(c1[O-])C2
InChIInChI=1S/C44H38O6.2C2H6.2CH4/c1-26-13-32-21-36-17-30(28-9-5-3-6-10-28)18-37(43(36)49)22-33-14-27(2)16-35(42(33)48)24-39-20-31(29-11-7-4-8-12-29)19-38(23-34(15-26)41(32)47)44(39)50-25-40(45)46;2*1-2;;/h3-20,47-49H,21-25H2,1-2H3,(H,45,46);2*1-2H3;2*1H4/p-1
InChIKeyBIRQKQVKZAUQGZ-UHFFFAOYSA-M
XLogP11.59
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.00
LogP ≤ 511.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane?
The IUPAC name of 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane (CID 157361496) is 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane.
What is the SMILES notation for 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane?
The canonical SMILES for 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane is C.C.CC.CC.Cc1cc2c(O)c(c1)Cc1cc(-c3ccccc3)cc(c1OCC(=O)O)Cc1cc(C)cc(c1O)Cc1cc(-c3ccccc3)cc(c1[O-])C2.
What is the InChIKey of 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane?
The InChIKey is BIRQKQVKZAUQGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H38O6.2C2H6.2CH4/c1-26-13-32-21-36-17-30(28-9-5-3-6-10-28)18-37(43(36)49)22-33-14-27(2)16-35(42(33)48)24-39-20-31(29-11-7-4-8-12-29)19-38(23-34(15-26)41(32)47)44(39)50-25-40(45)46;2*1-2;;/h3-20,47-49H,21-25H2,1-2H3,(H,45,46);2*1-2H3;2*1H4/p-1.
What are the key properties of 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane?
27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane has a molecular weight of 754.00 g/mol, XLogP of 11.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(carboxymethoxy)-26,28-dihydroxy-5,17-dimethyl-11,23-diphenylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-olate;ethane;methane is sourced from PubChem (CID 157361496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).