3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate

C118H196O10 — CID 162453107

About 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate

3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate (PubChem CID 162453107) has the molecular formula C118H196O10 and a molecular weight of 1774.86 g/mol. Its IUPAC name is 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate.

Molecular Properties

• Compound Name: 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate
• PubChem CID: 162453107
• Molecular Formula: C118H196O10
• Molecular Weight: 1774.86 g/mol
• Exact Mass: 1773.48
• IUPAC Name: 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate
• SMILES: C=CC(=O)OCCCc1cc2c(OCCCCCCCCCCCCCCCCCC)c(c1)Cc1cc(CCCO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CCCOC(=O)C=C)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CCCO)cc(c1OCCCCCCCCCCCCCCCCCC)C2
• InChI: InChI=1S/C118H196O10/c1-7-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-83-125-115-105-89-101(77-73-81-119)90-106(115)98-110-94-104(80-76-88-124-114(122)12-6)96-112(118(110)128-86-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-10-4)100-108-92-102(78-74-82-120)91-107(116(108)126-84-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-8-2)99-111-95-103(79-75-87-123-113(121)11-5)93-109(97-105)117(111)127-85-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-9-3/h11-12,89-96,119-120H,5-10,13-88,97-100H2,1-4H3
• InChIKey: BPTYGSQESLTDTG-UHFFFAOYSA-N
• XLogP: 34.10
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 88
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1774.86
LogP ≤ 5	34.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate?

The IUPAC name of 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate (CID 162453107) is 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate.

What is the SMILES notation for 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate?

The canonical SMILES for 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate is C=CC(=O)OCCCc1cc2c(OCCCCCCCCCCCCCCCCCC)c(c1)Cc1cc(CCCO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CCCOC(=O)C=C)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CCCO)cc(c1OCCCCCCCCCCCCCCCCCC)C2.

What is the InChIKey of 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate?

The InChIKey is BPTYGSQESLTDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H196O10/c1-7-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-83-125-115-105-89-101(77-73-81-119)90-106(115)98-110-94-104(80-76-88-124-114(122)12-6)96-112(118(110)128-86-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-10-4)100-108-92-102(78-74-82-120)91-107(116(108)126-84-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-8-2)99-111-95-103(79-75-87-123-113(121)11-5)93-109(97-105)117(111)127-85-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-9-3/h11-12,89-96,119-120H,5-10,13-88,97-100H2,1-4H3.

What are the key properties of 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate?

3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate has a molecular weight of 1774.86 g/mol, XLogP of 34.10, 88 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11,23-bis(3-hydroxypropyl)-25,26,27,28-tetraoctadecoxy-17-(3-prop-2-enoyloxypropyl)-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 prop-2-enoate is sourced from PubChem (CID 162453107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).