3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate

About 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate

3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate (PubChem CID 162247673) has the molecular formula C71H94O13 and a molecular weight of 1155.52 g/mol. Its IUPAC name is 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate.

Molecular Properties

Compound Name	3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate
PubChem CID	162247673
Molecular Formula	C71H94O13
Molecular Weight	1155.52 g/mol
Exact Mass	1154.67
IUPAC Name	3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate
SMILES	C=CC(=O)CCCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCO)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCCO)C2
InChI	InChI=1S/C71H94O13/c1-7-13-17-27-63(75)50-38-54-46-56-40-51(64(76)28-18-14-8-2)42-58(69(56)82-34-23-31-72)48-60-44-53(66(78)30-20-16-10-4)45-61(71(60)84-37-25-36-80-67(79)12-6)49-59-43-52(65(77)29-19-15-9-3)41-57(70(59)83-35-24-32-73)47-55(39-50)68(54)81-33-22-21-26-62(74)11-5/h11-12,38-45,72-73H,5-10,13-37,46-49H2,1-4H3
InChIKey	MPDVJQHDVWHGRB-UHFFFAOYSA-N
XLogP	14.74
TPSA	189.03 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	41
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.52
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate?

The IUPAC name of 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate (CID 162247673) is 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate.

What is the SMILES notation for 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate?

The canonical SMILES for 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate is C=CC(=O)CCCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCO)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCCO)C2.

What is the InChIKey of 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate?

The InChIKey is MPDVJQHDVWHGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H94O13/c1-7-13-17-27-63(75)50-38-54-46-56-40-51(64(76)28-18-14-8-2)42-58(69(56)82-34-23-31-72)48-60-44-53(66(78)30-20-16-10-4)45-61(71(60)84-37-25-36-80-67(79)12-6)49-59-43-52(65(77)29-19-15-9-3)41-57(70(59)83-35-24-32-73)47-55(39-50)68(54)81-33-22-21-26-62(74)11-5/h11-12,38-45,72-73H,5-10,13-37,46-49H2,1-4H3.

What are the key properties of 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate?

3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate has a molecular weight of 1155.52 g/mol, XLogP of 14.74, 41 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,11,17,23-tetra(hexanoyl)-26,28-bis(3-hydroxypropoxy)-27-(5-oxohept-6-enoxy)-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]oxy]propyl prop-2-enoate is sourced from PubChem (CID 162247673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).