[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate

C28H23N3O6 — CID 58936689

IUPAC[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H23N3O6/c1-12(32)37-18-11-10-17(25(33)26(18)34)31-16-9-5-3-7-14(16)20-22-21(27(35)30-28(22)36)19-13-6-2-4-8-15(13)29-23(19)24(20)31/h2-9,17-18,25-26,29,33-34H,10-11H2,1H3,(H,30,35,36)/t17?,18-,25+,26-/m1/s1
InChIKeyVDWNITWFYFEAKZ-TYHKVRJESA-N
MW497.51 g/mol
LogP3.30
Rot. Bonds2

About [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate

[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate (PubChem CID 58936689) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate
PubChem CID58936689
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H23N3O6/c1-12(32)37-18-11-10-17(25(33)26(18)34)31-16-9-5-3-7-14(16)20-22-21(27(35)30-28(22)36)19-13-6-2-4-8-15(13)29-23(19)24(20)31/h2-9,17-18,25-26,29,33-34H,10-11H2,1H3,(H,30,35,36)/t17?,18-,25+,26-/m1/s1
InChIKeyVDWNITWFYFEAKZ-TYHKVRJESA-N
XLogP3.30
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate?
The IUPAC name of [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate (CID 58936689) is [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate?
The canonical SMILES for [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate is CC(=O)O[C@@H]1CCC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate?
The InChIKey is VDWNITWFYFEAKZ-TYHKVRJESA-N. The full InChI is InChI=1S/C28H23N3O6/c1-12(32)37-18-11-10-17(25(33)26(18)34)31-16-9-5-3-7-14(16)20-22-21(27(35)30-28(22)36)19-13-6-2-4-8-15(13)29-23(19)24(20)31/h2-9,17-18,25-26,29,33-34H,10-11H2,1H3,(H,30,35,36)/t17?,18-,25+,26-/m1/s1.
What are the key properties of [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate?
[(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate has a molecular weight of 497.51 g/mol, XLogP of 3.30, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-4-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-2,3-dihydroxycyclohexyl] acetate is sourced from PubChem (CID 58936689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).