(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate

C64H56O12 — CID 102378898

IUPAC(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate
SMILESCCC1c2cc(c(O)cc2O)C(CC)c2cc(c(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)C(CC)c2cc(c(O)cc2O)C(CC)c2cc1c(OC(=O)c1ccccc1)cc2OC(=O)c1ccccc1
InChIInChI=1S/C64H56O12/c1-5-41-45-29-46(54(66)33-53(45)65)42(6-2)51-32-52(60(76-64(72)40-27-19-12-20-28-40)36-59(51)75-63(71)39-25-17-11-18-26-39)44(8-4)48-30-47(55(67)34-56(48)68)43(7-3)50-31-49(41)57(73-61(69)37-21-13-9-14-22-37)35-58(50)74-62(70)38-23-15-10-16-24-38/h9-36,41-44,65-68H,5-8H2,1-4H3
InChIKeyPKRAGQWKLPGVSB-UHFFFAOYSA-N
MW1017.14 g/mol
LogP13.87
Rot. Bonds12

About (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate

(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate (PubChem CID 102378898) has the molecular formula C64H56O12 and a molecular weight of 1017.14 g/mol. Its IUPAC name is (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate.

Molecular Properties

Compound Name(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate
PubChem CID102378898
Molecular FormulaC64H56O12
Molecular Weight1017.14 g/mol
Exact Mass1016.38
IUPAC Name(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate
SMILESCCC1c2cc(c(O)cc2O)C(CC)c2cc(c(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)C(CC)c2cc(c(O)cc2O)C(CC)c2cc1c(OC(=O)c1ccccc1)cc2OC(=O)c1ccccc1
InChIInChI=1S/C64H56O12/c1-5-41-45-29-46(54(66)33-53(45)65)42(6-2)51-32-52(60(76-64(72)40-27-19-12-20-28-40)36-59(51)75-63(71)39-25-17-11-18-26-39)44(8-4)48-30-47(55(67)34-56(48)68)43(7-3)50-31-49(41)57(73-61(69)37-21-13-9-14-22-37)35-58(50)74-62(70)38-23-15-10-16-24-38/h9-36,41-44,65-68H,5-8H2,1-4H3
InChIKeyPKRAGQWKLPGVSB-UHFFFAOYSA-N
XLogP13.87
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.14
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate?
The IUPAC name of (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate (CID 102378898) is (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate.
What is the SMILES notation for (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate?
The canonical SMILES for (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate is CCC1c2cc(c(O)cc2O)C(CC)c2cc(c(OC(=O)c3ccccc3)cc2OC(=O)c2ccccc2)C(CC)c2cc(c(O)cc2O)C(CC)c2cc1c(OC(=O)c1ccccc1)cc2OC(=O)c1ccccc1.
What is the InChIKey of (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate?
The InChIKey is PKRAGQWKLPGVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56O12/c1-5-41-45-29-46(54(66)33-53(45)65)42(6-2)51-32-52(60(76-64(72)40-27-19-12-20-28-40)36-59(51)75-63(71)39-25-17-11-18-26-39)44(8-4)48-30-47(55(67)34-56(48)68)43(7-3)50-31-49(41)57(73-61(69)37-21-13-9-14-22-37)35-58(50)74-62(70)38-23-15-10-16-24-38/h9-36,41-44,65-68H,5-8H2,1-4H3.
What are the key properties of (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate?
(6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate has a molecular weight of 1017.14 g/mol, XLogP of 13.87, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6,16,18-tribenzoyloxy-2,8,14,20-tetraethyl-10,12,22,24-tetrahydroxy-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) benzoate is sourced from PubChem (CID 102378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).