[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate

C63H62O8 — CID 10557815

IUPAC[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
SMILESCC(C)(C)c1cc2c(OC(=O)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccccc1)Cc1cc(CC=O)cc(c1O)C2
InChIInChI=1S/C63H62O8/c1-61(2,3)51-33-45-29-43-27-39(25-26-64)28-44(54(43)65)30-46-34-52(62(4,5)6)36-48(56(46)70-59(67)41-21-15-11-16-22-41)32-50-38-53(63(7,8)9)37-49(57(50)71-60(68)42-23-17-12-18-24-42)31-47(35-51)55(45)69-58(66)40-19-13-10-14-20-40/h10-24,26-28,33-38,65H,25,29-32H2,1-9H3
InChIKeyDJVHZOZROJAKNW-UHFFFAOYSA-N
MW947.18 g/mol
LogP13.36
Rot. Bonds8

About [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate

[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate (PubChem CID 10557815) has the molecular formula C63H62O8 and a molecular weight of 947.18 g/mol. Its IUPAC name is [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate.

Molecular Properties

Compound Name[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
PubChem CID10557815
Molecular FormulaC63H62O8
Molecular Weight947.18 g/mol
Exact Mass946.44
IUPAC Name[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
SMILESCC(C)(C)c1cc2c(OC(=O)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccccc1)Cc1cc(CC=O)cc(c1O)C2
InChIInChI=1S/C63H62O8/c1-61(2,3)51-33-45-29-43-27-39(25-26-64)28-44(54(43)65)30-46-34-52(62(4,5)6)36-48(56(46)70-59(67)41-21-15-11-16-22-41)32-50-38-53(63(7,8)9)37-49(57(50)71-60(68)42-23-17-12-18-24-42)31-47(35-51)55(45)69-58(66)40-19-13-10-14-20-40/h10-24,26-28,33-38,65H,25,29-32H2,1-9H3
InChIKeyDJVHZOZROJAKNW-UHFFFAOYSA-N
XLogP13.36
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.18
LogP ≤ 513.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate?
The IUPAC name of [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate (CID 10557815) is [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate.
What is the SMILES notation for [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate?
The canonical SMILES for [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate is CC(C)(C)c1cc2c(OC(=O)c3ccccc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccccc1)Cc1cc(CC=O)cc(c1O)C2.
What is the InChIKey of [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate?
The InChIKey is DJVHZOZROJAKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H62O8/c1-61(2,3)51-33-45-29-43-27-39(25-26-64)28-44(54(43)65)30-46-34-52(62(4,5)6)36-48(56(46)70-59(67)41-21-15-11-16-22-41)32-50-38-53(63(7,8)9)37-49(57(50)71-60(68)42-23-17-12-18-24-42)31-47(35-51)55(45)69-58(66)40-19-13-10-14-20-40/h10-24,26-28,33-38,65H,25,29-32H2,1-9H3.
What are the key properties of [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate?
[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate has a molecular weight of 947.18 g/mol, XLogP of 13.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate is sourced from PubChem (CID 10557815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).