2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid

C48H56O12 — CID 10463167

IUPAC2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid
SMILESCc1c2c(C)c(OCC(=O)O)c(C)c1Cc1c(C)c(c(C)c(OCC(=O)O)c1C)Cc1c(C)c(c(C)c(OCC(=O)O)c1C)Cc1c(C)c(c(C)c(OCC(=O)O)c1C)C2
InChIInChI=1S/C48H56O12/c1-21-33-13-35-22(2)37(29(9)46(27(35)7)58-18-42(51)52)15-39-24(4)40(32(12)48(31(39)11)60-20-44(55)56)16-38-23(3)36(28(8)47(30(38)10)59-19-43(53)54)14-34(21)26(6)45(25(33)5)57-17-41(49)50/h13-20H2,1-12H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyIDPQYUPNFHPXSQ-UHFFFAOYSA-N
MW824.96 g/mol
LogP7.92
Rot. Bonds12

About 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid

2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid (PubChem CID 10463167) has the molecular formula C48H56O12 and a molecular weight of 824.96 g/mol. Its IUPAC name is 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid
PubChem CID10463167
Molecular FormulaC48H56O12
Molecular Weight824.96 g/mol
Exact Mass824.38
IUPAC Name2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid
SMILESCc1c2c(C)c(OCC(=O)O)c(C)c1Cc1c(C)c(c(C)c(OCC(=O)O)c1C)Cc1c(C)c(c(C)c(OCC(=O)O)c1C)Cc1c(C)c(c(C)c(OCC(=O)O)c1C)C2
InChIInChI=1S/C48H56O12/c1-21-33-13-35-22(2)37(29(9)46(27(35)7)58-18-42(51)52)15-39-24(4)40(32(12)48(31(39)11)60-20-44(55)56)16-38-23(3)36(28(8)47(30(38)10)59-19-43(53)54)14-34(21)26(6)45(25(33)5)57-17-41(49)50/h13-20H2,1-12H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyIDPQYUPNFHPXSQ-UHFFFAOYSA-N
XLogP7.92
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid (CID 10463167) is 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid is Cc1c2c(C)c(OCC(=O)O)c(C)c1Cc1c(C)c(c(C)c(OCC(=O)O)c1C)Cc1c(C)c(c(C)c(OCC(=O)O)c1C)Cc1c(C)c(c(C)c(OCC(=O)O)c1C)C2.
What is the InChIKey of 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid?
The InChIKey is IDPQYUPNFHPXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O12/c1-21-33-13-35-22(2)37(29(9)46(27(35)7)58-18-42(51)52)15-39-24(4)40(32(12)48(31(39)11)60-20-44(55)56)16-38-23(3)36(28(8)47(30(38)10)59-19-43(53)54)14-34(21)26(6)45(25(33)5)57-17-41(49)50/h13-20H2,1-12H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid?
2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid has a molecular weight of 824.96 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11,17,23-tris(carboxymethoxy)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[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-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 10463167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).