[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate

C29H37N5O11 — CID 68850844

IUPAC[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)Nc1cc2c(=O)[nH]ncc3nn(C4OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C4(C)O)cc1c32
InChIInChI=1S/C29H37N5O11/c1-13(2)24(36)41-11-20-22(45-26(38)15(5)6)29(7,40)27(44-20)34-10-17-18(31-28(39)43-12-42-25(37)14(3)4)8-16-21(17)19(33-34)9-30-32-23(16)35/h8-10,13-15,20,22,27,40H,11-12H2,1-7H3,(H,31,39)(H,32,35)
InChIKeyBLDDBSSTIPSSNG-UHFFFAOYSA-N
MW631.64 g/mol
LogP2.39
Rot. Bonds10

About [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate

[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 68850844) has the molecular formula C29H37N5O11 and a molecular weight of 631.64 g/mol. Its IUPAC name is [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID68850844
Molecular FormulaC29H37N5O11
Molecular Weight631.64 g/mol
Exact Mass631.25
IUPAC Name[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)Nc1cc2c(=O)[nH]ncc3nn(C4OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C4(C)O)cc1c32
InChIInChI=1S/C29H37N5O11/c1-13(2)24(36)41-11-20-22(45-26(38)15(5)6)29(7,40)27(44-20)34-10-17-18(31-28(39)43-12-42-25(37)14(3)4)8-16-21(17)19(33-34)9-30-32-23(16)35/h8-10,13-15,20,22,27,40H,11-12H2,1-7H3,(H,31,39)(H,32,35)
InChIKeyBLDDBSSTIPSSNG-UHFFFAOYSA-N
XLogP2.39
TPSA210.26 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate (CID 68850844) is [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)Nc1cc2c(=O)[nH]ncc3nn(C4OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C4(C)O)cc1c32.
What is the InChIKey of [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is BLDDBSSTIPSSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O11/c1-13(2)24(36)41-11-20-22(45-26(38)15(5)6)29(7,40)27(44-20)34-10-17-18(31-28(39)43-12-42-25(37)14(3)4)8-16-21(17)19(33-34)9-30-32-23(16)35/h8-10,13-15,20,22,27,40H,11-12H2,1-7H3,(H,31,39)(H,32,35).
What are the key properties of [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate?
[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 631.64 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 68850844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).