[25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate

About [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate

[25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate (PubChem CID 167657334) has the molecular formula C117H186O13 and a molecular weight of 1800.76 g/mol. Its IUPAC name is [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate.

Molecular Properties

Compound Name	[25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate
PubChem CID	167657334
Molecular Formula	C117H186O13
Molecular Weight	1800.76 g/mol
Exact Mass	1799.39
IUPAC Name	[25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate
SMILES	C=CC(=O)OCc1cc2c(OCCCCCCCCCCCCCCCCCC)c(c1)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(COC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCCCCCCCCCCCCC)C2
InChI	InChI=1S/C117H186O13/c1-9-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-123-114-102-81-98(93-127-110(119)13-5)82-103(114)90-105-84-100(95-129-112(121)15-7)86-107(116(105)125-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-11-3)92-109-88-101(96-130-113(122)80-97(8)118)87-108(117(109)126-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-12-4)91-106-85-99(94-128-111(120)14-6)83-104(89-102)115(106)124-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-10-2/h13-15,81-88H,5-7,9-12,16-80,89-96H2,1-4,8H3
InChIKey	DCPYPIHWBKKEEV-UHFFFAOYSA-N
XLogP	33.63
TPSA	159.19 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	85
Heavy Atoms	130
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.76
LogP ≤ 5	33.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate?

The IUPAC name of [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate (CID 167657334) is [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate.

What is the SMILES notation for [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate?

The canonical SMILES for [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate is C=CC(=O)OCc1cc2c(OCCCCCCCCCCCCCCCCCC)c(c1)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(COC(=O)CC(C)=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCCCCCCCCCCCCC)C2.

What is the InChIKey of [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate?

The InChIKey is DCPYPIHWBKKEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H186O13/c1-9-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-123-114-102-81-98(93-127-110(119)13-5)82-103(114)90-105-84-100(95-129-112(121)15-7)86-107(116(105)125-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-11-3)92-109-88-101(96-130-113(122)80-97(8)118)87-108(117(109)126-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-12-4)91-106-85-99(94-128-111(120)14-6)83-104(89-102)115(106)124-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-10-2/h13-15,81-88H,5-7,9-12,16-80,89-96H2,1-4,8H3.

What are the key properties of [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate?

[25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate has a molecular weight of 1800.76 g/mol, XLogP of 33.63, 85 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [25,26,27,28-tetraoctadecoxy-11,17,23-tris(prop-2-enoyloxymethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl 3-oxobutanoate is sourced from PubChem (CID 167657334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).