[(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate

C52H40O16 — CID 10510035

IUPAC[(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate
SMILESC[C@@H]1c2cc(c(O)cc2O)[C@@H](C)c2cc(c(OC(=O)c3ccco3)cc2OC(=O)c2ccco2)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(OC(=O)c1ccco1)cc2OC(=O)c1ccco1
InChIInChI=1S/C52H40O16/c1-25-29-17-30(38(54)21-37(29)53)26(2)35-20-36(48(68-52(60)44-12-8-16-64-44)24-47(35)67-51(59)43-11-7-15-63-43)28(4)32-18-31(39(55)22-40(32)56)27(3)34-19-33(25)45(65-49(57)41-9-5-13-61-41)23-46(34)66-50(58)42-10-6-14-62-42/h5-28,53-56H,1-4H3/t25-,26-,27+,28+
InChIKeyNEJSIRLFBGVICA-HCOFYKJDSA-N
MW920.88 g/mol
LogP10.68
Rot. Bonds8

About [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate

[(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate (PubChem CID 10510035) has the molecular formula C52H40O16 and a molecular weight of 920.88 g/mol. Its IUPAC name is [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate.

Molecular Properties

Compound Name[(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate
PubChem CID10510035
Molecular FormulaC52H40O16
Molecular Weight920.88 g/mol
Exact Mass920.23
IUPAC Name[(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate
SMILESC[C@@H]1c2cc(c(O)cc2O)[C@@H](C)c2cc(c(OC(=O)c3ccco3)cc2OC(=O)c2ccco2)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(OC(=O)c1ccco1)cc2OC(=O)c1ccco1
InChIInChI=1S/C52H40O16/c1-25-29-17-30(38(54)21-37(29)53)26(2)35-20-36(48(68-52(60)44-12-8-16-64-44)24-47(35)67-51(59)43-11-7-15-63-43)28(4)32-18-31(39(55)22-40(32)56)27(3)34-19-33(25)45(65-49(57)41-9-5-13-61-41)23-46(34)66-50(58)42-10-6-14-62-42/h5-28,53-56H,1-4H3/t25-,26-,27+,28+
InChIKeyNEJSIRLFBGVICA-HCOFYKJDSA-N
XLogP10.68
TPSA238.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.88
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate?
The IUPAC name of [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate (CID 10510035) is [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate.
What is the SMILES notation for [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate?
The canonical SMILES for [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate is C[C@@H]1c2cc(c(O)cc2O)[C@@H](C)c2cc(c(OC(=O)c3ccco3)cc2OC(=O)c2ccco2)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(OC(=O)c1ccco1)cc2OC(=O)c1ccco1.
What is the InChIKey of [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate?
The InChIKey is NEJSIRLFBGVICA-HCOFYKJDSA-N. The full InChI is InChI=1S/C52H40O16/c1-25-29-17-30(38(54)21-37(29)53)26(2)35-20-36(48(68-52(60)44-12-8-16-64-44)24-47(35)67-51(59)43-11-7-15-63-43)28(4)32-18-31(39(55)22-40(32)56)27(3)34-19-33(25)45(65-49(57)41-9-5-13-61-41)23-46(34)66-50(58)42-10-6-14-62-42/h5-28,53-56H,1-4H3/t25-,26-,27+,28+.
What are the key properties of [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate?
[(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate has a molecular weight of 920.88 g/mol, XLogP of 10.68, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8S,14S,20R)-6,16,18-tris(furan-2-carbonyloxy)-10,12,22,24-tetrahydroxy-2,8,14,20-tetramethyl-4-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] furan-2-carboxylate is sourced from PubChem (CID 10510035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).