methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate

C32H49NO8 — CID 58311402

IUPACmethyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCC/C=C/CCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1
InChIInChI=1S/C32H49NO8/c1-21-14-12-10-8-6-7-9-11-13-15-23(30(40-22(2)34)25(35)16-17-28(37)39-5)18-26(36)29-24-19-32(3,4)41-27(24)20-33(29)31(21)38/h6-7,21,23-24,27,29-30H,8-20H2,1-5H3/b7-6+/t21-,23+,24-,27?,29?,30?/m0/s1
InChIKeyKFFBKVRUZHJVJD-JYCNMZCBSA-N
MW575.74 g/mol
LogP4.74
Rot. Bonds6

About methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate

methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate (PubChem CID 58311402) has the molecular formula C32H49NO8 and a molecular weight of 575.74 g/mol. Its IUPAC name is methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
PubChem CID58311402
Molecular FormulaC32H49NO8
Molecular Weight575.74 g/mol
Exact Mass575.35
IUPAC Namemethyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCC/C=C/CCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1
InChIInChI=1S/C32H49NO8/c1-21-14-12-10-8-6-7-9-11-13-15-23(30(40-22(2)34)25(35)16-17-28(37)39-5)18-26(36)29-24-19-32(3,4)41-27(24)20-33(29)31(21)38/h6-7,21,23-24,27,29-30H,8-20H2,1-5H3/b7-6+/t21-,23+,24-,27?,29?,30?/m0/s1
InChIKeyKFFBKVRUZHJVJD-JYCNMZCBSA-N
XLogP4.74
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate with MolForge

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Related Compounds

(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde
CID 58311024
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate
CID 58311027
methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311079
2-hydroxy-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 58311235
methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
CID 58311252
2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 58311302
methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate
CID 58311389
methyl (2R)-2-[2-[(3aR)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311425
2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 123135984
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
CID 123336372
2-oxo-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 123582566
(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde
CID 123591588

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate (CID 58311402) is methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate is COC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCC/C=C/CCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1.
What is the InChIKey of methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate?
The InChIKey is KFFBKVRUZHJVJD-JYCNMZCBSA-N. The full InChI is InChI=1S/C32H49NO8/c1-21-14-12-10-8-6-7-9-11-13-15-23(30(40-22(2)34)25(35)16-17-28(37)39-5)18-26(36)29-24-19-32(3,4)41-27(24)20-33(29)31(21)38/h6-7,21,23-24,27,29-30H,8-20H2,1-5H3/b7-6+/t21-,23+,24-,27?,29?,30?/m0/s1.
What are the key properties of methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate?
methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate has a molecular weight of 575.74 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate is sourced from PubChem (CID 58311402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).