4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

C33H27N3O8 — CID 138513717

IUPAC4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C33H27N3O8/c1-3-22(37)42-14-8-9-15-43-31(40)33(41)16-21-35-19-12-6-4-10-17(19)23-25-26(30(39)34-29(25)38)24-18-11-5-7-13-20(18)36(28(24)27(23)35)32(33,2)44-21/h3-7,10-13,21,41H,1,8-9,14-16H2,2H3,(H,34,38,39)/t21?,32-,33-/m0/s1
InChIKeyPAFCSTGXLHZJCO-AWLJJBTASA-N
MW593.59 g/mol
LogP4.17
Rot. Bonds7

About 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate (PubChem CID 138513717) has the molecular formula C33H27N3O8 and a molecular weight of 593.59 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
PubChem CID138513717
Molecular FormulaC33H27N3O8
Molecular Weight593.59 g/mol
Exact Mass593.18
IUPAC Name4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
SMILESC=CC(=O)OCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C33H27N3O8/c1-3-22(37)42-14-8-9-15-43-31(40)33(41)16-21-35-19-12-6-4-10-17(19)23-25-26(30(39)34-29(25)38)24-18-11-5-7-13-20(18)36(28(24)27(23)35)32(33,2)44-21/h3-7,10-13,21,41H,1,8-9,14-16H2,2H3,(H,34,38,39)/t21?,32-,33-/m0/s1
InChIKeyPAFCSTGXLHZJCO-AWLJJBTASA-N
XLogP4.17
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
The IUPAC name of 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate (CID 138513717) is 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
The canonical SMILES for 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate is C=CC(=O)OCCCCOC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
The InChIKey is PAFCSTGXLHZJCO-AWLJJBTASA-N. The full InChI is InChI=1S/C33H27N3O8/c1-3-22(37)42-14-8-9-15-43-31(40)33(41)16-21-35-19-12-6-4-10-17(19)23-25-26(30(39)34-29(25)38)24-18-11-5-7-13-20(18)36(28(24)27(23)35)32(33,2)44-21/h3-7,10-13,21,41H,1,8-9,14-16H2,2H3,(H,34,38,39)/t21?,32-,33-/m0/s1.
What are the key properties of 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate?
4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate has a molecular weight of 593.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl (15S,16R)-16-hydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate is sourced from PubChem (CID 138513717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).