[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate

C25H29N5O11 — CID 135880003

IUPAC[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
SMILESCC(=O)OCC1OC(n2cc3c(NC(=O)OCOC(=O)C(C)C)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(C)=O
InChIInChI=1S/C25H29N5O11/c1-11(2)22(34)38-10-39-24(35)28-15-6-17(33)29-20-18-14(15)7-30(21(18)27-9-26-20)23-25(5,36)19(40-13(4)32)16(41-23)8-37-12(3)31/h6-7,9,11,16,19,23,36H,8,10H2,1-5H3,(H,28,35)(H,26,27,29,33)
InChIKeyFUGXQYXXZRIFTD-UHFFFAOYSA-N
MW575.53 g/mol
LogP1.33
Rot. Bonds8

About [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate

[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate (PubChem CID 135880003) has the molecular formula C25H29N5O11 and a molecular weight of 575.53 g/mol. Its IUPAC name is [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
PubChem CID135880003
Molecular FormulaC25H29N5O11
Molecular Weight575.53 g/mol
Exact Mass575.19
IUPAC Name[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
SMILESCC(=O)OCC1OC(n2cc3c(NC(=O)OCOC(=O)C(C)C)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(C)=O
InChIInChI=1S/C25H29N5O11/c1-11(2)22(34)38-10-39-24(35)28-15-6-17(33)29-20-18-14(15)7-30(21(18)27-9-26-20)23-25(5,36)19(40-13(4)32)16(41-23)8-37-12(3)31/h6-7,9,11,16,19,23,36H,8,10H2,1-5H3,(H,28,35)(H,26,27,29,33)
InChIKeyFUGXQYXXZRIFTD-UHFFFAOYSA-N
XLogP1.33
TPSA205.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?
The IUPAC name of [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate (CID 135880003) is [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate.
What is the SMILES notation for [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?
The canonical SMILES for [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate is CC(=O)OCC1OC(n2cc3c(NC(=O)OCOC(=O)C(C)C)cc(=O)nc4c3c2N=CN4)C(C)(O)C1OC(C)=O.
What is the InChIKey of [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?
The InChIKey is FUGXQYXXZRIFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O11/c1-11(2)22(34)38-10-39-24(35)28-15-6-17(33)29-20-18-14(15)7-30(21(18)27-9-26-20)23-25(5,36)19(40-13(4)32)16(41-23)8-37-12(3)31/h6-7,9,11,16,19,23,36H,8,10H2,1-5H3,(H,28,35)(H,26,27,29,33).
What are the key properties of [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?
[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate has a molecular weight of 575.53 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 135880003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).