anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate

C78H136N2O12 — CID 59722402

About anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate

anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate (PubChem CID 59722402) has the molecular formula C78H136N2O12 and a molecular weight of 1293.95 g/mol. Its IUPAC name is anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate
• PubChem CID: 59722402
• Molecular Formula: C78H136N2O12
• Molecular Weight: 1293.95 g/mol
• Exact Mass: 1293.01
• IUPAC Name: anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate
• SMILES: O=C(CCC(CCCCCCCCC(CCO)(CCCO)CCCO)(CCCCCCCCC(CCCO)(CCCO)CCCO)CCCCCCCC(CCCO)(CCCO)CCCO)NCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C78H136N2O12/c81-57-26-45-75(46-27-58-82,47-28-59-83)39-18-6-1-2-7-20-41-77(42-21-8-3-4-9-23-44-78(54-65-89,51-32-63-87)52-33-64-88,43-22-11-5-10-19-40-76(48-29-60-84,49-30-61-85)50-31-62-86)53-38-73(90)79-55-24-12-13-25-56-80-74(91)92-67-72-70-36-16-14-34-68(70)66-69-35-15-17-37-71(69)72/h14-17,34-37,66,81-89H,1-13,18-33,38-65,67H2,(H,79,90)(H,80,91)
• InChIKey: PUHXEFRUMTYGPK-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 249.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 64
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1293.95
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate?

The IUPAC name of anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate (CID 59722402) is anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate.

What is the SMILES notation for anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate?

The canonical SMILES for anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate is O=C(CCC(CCCCCCCCC(CCO)(CCCO)CCCO)(CCCCCCCCC(CCCO)(CCCO)CCCO)CCCCCCCC(CCCO)(CCCO)CCCO)NCCCCCCNC(=O)OCc1c2ccccc2cc2ccccc12.

What is the InChIKey of anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate?

The InChIKey is PUHXEFRUMTYGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H136N2O12/c81-57-26-45-75(46-27-58-82,47-28-59-83)39-18-6-1-2-7-20-41-77(42-21-8-3-4-9-23-44-78(54-65-89,51-32-63-87)52-33-64-88,43-22-11-5-10-19-40-76(48-29-60-84,49-30-61-85)50-31-62-86)53-38-73(90)79-55-24-12-13-25-56-80-74(91)92-67-72-70-36-16-14-34-68(70)66-69-35-15-17-37-71(69)72/h14-17,34-37,66,81-89H,1-13,18-33,38-65,67H2,(H,79,90)(H,80,91).

What are the key properties of anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate?

anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate has a molecular weight of 1293.95 g/mol, XLogP of 16.16, 64 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate is sourced from PubChem (CID 59722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).