(32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate

C52H46O10 — CID 101400305

IUPAC(32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate
SMILESC#Cc1cc2c(OC(C)=O)c(c1)Cc1cc(C#C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)C2
InChIInChI=1S/C52H46O10/c1-11-36-19-44-25-42-17-29(4)15-40(49(42)59-32(7)54)23-38-13-28(3)14-39(48(38)58-31(6)53)24-41-16-30(5)18-43(50(41)60-33(8)55)26-45-20-37(12-2)22-47(52(45)62-35(10)57)27-46(21-36)51(44)61-34(9)56/h1-2,13-22H,23-27H2,3-10H3
InChIKeyZPEQVCXVQBYHKG-UHFFFAOYSA-N
MW830.93 g/mol
LogP8.47
Rot. Bonds5

About (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate

(32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate (PubChem CID 101400305) has the molecular formula C52H46O10 and a molecular weight of 830.93 g/mol. Its IUPAC name is (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate.

Molecular Properties

Compound Name(32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate
PubChem CID101400305
Molecular FormulaC52H46O10
Molecular Weight830.93 g/mol
Exact Mass830.31
IUPAC Name(32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate
SMILESC#Cc1cc2c(OC(C)=O)c(c1)Cc1cc(C#C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)C2
InChIInChI=1S/C52H46O10/c1-11-36-19-44-25-42-17-29(4)15-40(49(42)59-32(7)54)23-38-13-28(3)14-39(48(38)58-31(6)53)24-41-16-30(5)18-43(50(41)60-33(8)55)26-45-20-37(12-2)22-47(52(45)62-35(10)57)27-46(21-36)51(44)61-34(9)56/h1-2,13-22H,23-27H2,3-10H3
InChIKeyZPEQVCXVQBYHKG-UHFFFAOYSA-N
XLogP8.47
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.93
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate?
The IUPAC name of (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate (CID 101400305) is (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate.
What is the SMILES notation for (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate?
The canonical SMILES for (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate is C#Cc1cc2c(OC(C)=O)c(c1)Cc1cc(C#C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)Cc1cc(C)cc(c1OC(C)=O)C2.
What is the InChIKey of (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate?
The InChIKey is ZPEQVCXVQBYHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O10/c1-11-36-19-44-25-42-17-29(4)15-40(49(42)59-32(7)54)23-38-13-28(3)14-39(48(38)58-31(6)53)24-41-16-30(5)18-43(50(41)60-33(8)55)26-45-20-37(12-2)22-47(52(45)62-35(10)57)27-46(21-36)51(44)61-34(9)56/h1-2,13-22H,23-27H2,3-10H3.
What are the key properties of (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate?
(32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate has a molecular weight of 830.93 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (32,33,34,35-tetraacetyloxy-5,29-diethynyl-11,17,23-trimethyl-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl) acetate is sourced from PubChem (CID 101400305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).