2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate

About 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate

2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate (PubChem CID 165373667) has the molecular formula C92H120O24 and a molecular weight of 1609.95 g/mol. Its IUPAC name is 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name	2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate
PubChem CID	165373667
Molecular Formula	C92H120O24
Molecular Weight	1609.95 g/mol
Exact Mass	1608.82
IUPAC Name	2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate
SMILES	C=C(COC(=O)CC(C)=O)C(=O)OCc1cc2c(OCCCCCCC)c(c1)Cc1cc(COC(=O)C(=C)COC(=O)CC(C)=O)cc(c1OCCCCCCC)Cc1cc(COC(=O)C(=C)COC(=O)CC(C)=O)cc(c1OCCCCCCC)Cc1cc(COC(=O)C(=C)COC(=O)CC(C)=O)cc(c1OCCCCCCC)C2
InChI	InChI=1S/C92H120O24/c1-13-17-21-25-29-33-105-85-73-41-69(57-113-89(101)61(5)53-109-81(97)37-65(9)93)42-74(85)50-76-44-71(59-115-91(103)63(7)55-111-83(99)39-67(11)95)46-78(87(76)107-35-31-27-23-19-15-3)52-80-48-72(60-116-92(104)64(8)56-112-84(100)40-68(12)96)47-79(88(80)108-36-32-28-24-20-16-4)51-77-45-70(43-75(49-73)86(77)106-34-30-26-22-18-14-2)58-114-90(102)62(6)54-110-82(98)38-66(10)94/h41-48H,5-8,13-40,49-60H2,1-4,9-12H3
InChIKey	ZEEPEKPNJYSKGL-UHFFFAOYSA-N
XLogP	16.25
TPSA	315.60 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	56
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.95
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate?

The IUPAC name of 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate (CID 165373667) is 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate.

What is the SMILES notation for 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate?

The canonical SMILES for 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate is C=C(COC(=O)CC(C)=O)C(=O)OCc1cc2c(OCCCCCCC)c(c1)Cc1cc(COC(=O)C(=C)COC(=O)CC(C)=O)cc(c1OCCCCCCC)Cc1cc(COC(=O)C(=C)COC(=O)CC(C)=O)cc(c1OCCCCCCC)Cc1cc(COC(=O)C(=C)COC(=O)CC(C)=O)cc(c1OCCCCCCC)C2.

What is the InChIKey of 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate?

The InChIKey is ZEEPEKPNJYSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H120O24/c1-13-17-21-25-29-33-105-85-73-41-69(57-113-89(101)61(5)53-109-81(97)37-65(9)93)42-74(85)50-76-44-71(59-115-91(103)63(7)55-111-83(99)39-67(11)95)46-78(87(76)107-35-31-27-23-19-15-3)52-80-48-72(60-116-92(104)64(8)56-112-84(100)40-68(12)96)47-79(88(80)108-36-32-28-24-20-16-4)51-77-45-70(43-75(49-73)86(77)106-34-30-26-22-18-14-2)58-114-90(102)62(6)54-110-82(98)38-66(10)94/h41-48H,5-8,13-40,49-60H2,1-4,9-12H3.

What are the key properties of 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate?

Where does this data come from?

All data for 2-[[25,26,27,28-tetraheptoxy-11,17,23-tris[2-(3-oxobutanoyloxymethyl)prop-2-enoyloxymethyl]-5-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]methoxycarbonyl]prop-2-enyl 3-oxobutanoate is sourced from PubChem (CID 165373667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).