methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate

C32H38N4O7 — CID 71016598

IUPACmethyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)COc1cccc(c1)-c1nc3ccccc3nc1O2
InChIInChI=1S/C32H38N4O7/c1-31(2,3)26-28(37)36-16-21(15-24(36)29(38)40-6)43-27-25(33-22-12-7-8-13-23(22)34-27)19-10-9-11-20(14-19)41-17-32(4,5)18-42-30(39)35-26/h7-14,21,24,26H,15-18H2,1-6H3,(H,35,39)/t21-,24+,26-/m1/s1
InChIKeyHPFWHGYTGGLXSM-LJGDZFJRSA-N
MW590.68 g/mol
LogP4.38
Rot. Bonds1

About methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate

methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate (PubChem CID 71016598) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate
PubChem CID71016598
Molecular FormulaC32H38N4O7
Molecular Weight590.68 g/mol
Exact Mass590.27
IUPAC Namemethyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)COc1cccc(c1)-c1nc3ccccc3nc1O2
InChIInChI=1S/C32H38N4O7/c1-31(2,3)26-28(37)36-16-21(15-24(36)29(38)40-6)43-27-25(33-22-12-7-8-13-23(22)34-27)19-10-9-11-20(14-19)41-17-32(4,5)18-42-30(39)35-26/h7-14,21,24,26H,15-18H2,1-6H3,(H,35,39)/t21-,24+,26-/m1/s1
InChIKeyHPFWHGYTGGLXSM-LJGDZFJRSA-N
XLogP4.38
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate with MolForge

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Related Compounds

methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,24,26(30),27-nonaene-15-carboxylate
CID 90965739
(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylate
CID 159743295
methyl (16R,18S,21S)-21-tert-butyl-9,9,26,26-tetramethyl-20,23-dioxo-8,10,15,24,28-pentaoxa-3,13,19,22-tetrazahexacyclo[27.3.1.116,19.02,14.04,12.07,11]tetratriaconta-1(33),2,4(12),5,7(11),13,29,31-octaene-18-carboxylate
CID 145379404
(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159121315
methyl (1R,19R,23S)-23-tert-butyl-7-methoxy-13-methylidene-21,24-dioxo-2,20-dioxa-4,11,22,25-tetrazapentacyclo[23.2.1.03,12.05,10.017,19]octacosa-3,5(10),6,8,11-pentaene-26-carboxylate
CID 118189781
methyl (1R,23S)-23-tert-butyl-18,18-dimethyl-3,21,24-trioxo-2,13,20-trioxa-4,22,25-triazatetracyclo[23.2.1.14,7.06,11]nonacosa-6,8,10-triene-26-carboxylate
CID 90295682
methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
CID 143402851
(1R)-1-[2-[(13R,15S,18S,26E)-18-tert-butyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[26.3.1.113,16.02,11.04,9]tritriaconta-1(31),2,4,6,8,10,26,28(32),29-nonaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 159291250
methyl (8S,11S)-11-tert-butyl-4,10,13-trioxo-5,14,22-trioxa-3,9,12-triazatetracyclo[21.3.1.13,26.16,9]nonacosa-1(26),23(27),24-triene-8-carboxylate
CID 71499043
methyl (1R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.117,20.03,12.05,10]triaconta-3,5(10),6,8,11-pentaen-13-yne-27-carboxylate
CID 144871907
methyl (1R,13E,18R,19S,20S,22R,26S,29S)-26-tert-butyl-7-fluoro-19,20-dimethyl-24,27-dioxo-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11,13-hexaene-29-carboxylate
CID 147202429
(3R,5S,8S)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21,23-tetrazatetracyclo[15.5.3.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide
CID 42638936

Frequently Asked Questions

What is the IUPAC name of methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate?
The IUPAC name of methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate (CID 71016598) is methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate.
What is the SMILES notation for methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate?
The canonical SMILES for methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)COc1cccc(c1)-c1nc3ccccc3nc1O2.
What is the InChIKey of methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate?
The InChIKey is HPFWHGYTGGLXSM-LJGDZFJRSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-31(2,3)26-28(37)36-16-21(15-24(36)29(38)40-6)43-27-25(33-22-12-7-8-13-23(22)34-27)19-10-9-11-20(14-19)41-17-32(4,5)18-42-30(39)35-26/h7-14,21,24,26H,15-18H2,1-6H3,(H,35,39)/t21-,24+,26-/m1/s1.
What are the key properties of methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate?
methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxylate is sourced from PubChem (CID 71016598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).