3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate

C72H96O16 — CID 157299712

About 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate

3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 157299712) has the molecular formula C72H96O16 and a molecular weight of 1217.54 g/mol. Its IUPAC name is 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 157299712
• Molecular Formula: C72H96O16
• Molecular Weight: 1217.54 g/mol
• Exact Mass: 1216.67
• IUPAC Name: 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCCc1cc2c(OCCCC)c(c1)Cc1cc(CCCOC(=O)C(=C)CO)cc(c1OCCCC)Cc1cc(CCCOC(=O)C(=C)CO)cc(c1OCCCC)Cc1cc(CCCOC(=O)C(=C)CO)cc(c1OCCCC)C2
• InChI: InChI=1S/C72H96O16/c1-9-13-25-81-65-57-33-53(21-17-29-85-69(77)49(5)45-73)34-58(65)42-60-36-55(23-19-31-87-71(79)51(7)47-75)38-62(67(60)83-27-15-11-3)44-64-40-56(24-20-32-88-72(80)52(8)48-76)39-63(68(64)84-28-16-12-4)43-61-37-54(22-18-30-86-70(78)50(6)46-74)35-59(41-57)66(61)82-26-14-10-2/h33-40,73-76H,5-32,41-48H2,1-4H3
• InChIKey: GLYHFSGHIOWMAO-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.54
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate (CID 157299712) is 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCCc1cc2c(OCCCC)c(c1)Cc1cc(CCCOC(=O)C(=C)CO)cc(c1OCCCC)Cc1cc(CCCOC(=O)C(=C)CO)cc(c1OCCCC)Cc1cc(CCCOC(=O)C(=C)CO)cc(c1OCCCC)C2.

What is the InChIKey of 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is GLYHFSGHIOWMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H96O16/c1-9-13-25-81-65-57-33-53(21-17-29-85-69(77)49(5)45-73)34-58(65)42-60-36-55(23-19-31-87-71(79)51(7)47-75)38-62(67(60)83-27-15-11-3)44-64-40-56(24-20-32-88-72(80)52(8)48-76)39-63(68(64)84-28-16-12-4)43-61-37-54(22-18-30-86-70(78)50(6)46-74)35-59(41-57)66(61)82-26-14-10-2/h33-40,73-76H,5-32,41-48H2,1-4H3.

What are the key properties of 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate?

3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 1217.54 g/mol, XLogP of 11.18, 40 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[25,26,27,28-tetrabutoxy-11,17,23-tris[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-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]propyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 157299712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).