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

C33H38N4O6 — CID 90965739

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)C=Cc1cccc(c1)-c1nc3ccccc3nc1O2
InChIInChI=1S/C33H38N4O6/c1-32(2,3)27-29(38)37-18-22(17-25(37)30(39)41-6)43-28-26(34-23-12-7-8-13-24(23)35-28)21-11-9-10-20(16-21)14-15-33(4,5)19-42-31(40)36-27/h7-16,22,25,27H,17-19H2,1-6H3,(H,36,40)/t22-,25+,27-/m1/s1
InChIKeyCYONEQXIBOAGDD-BUALBWRZSA-N
MW586.69 g/mol
LogP5.01
Rot. Bonds1

About 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

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 (PubChem CID 90965739) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90965739
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)C=Cc1cccc(c1)-c1nc3ccccc3nc1O2
InChIInChI=1S/C33H38N4O6/c1-32(2,3)27-29(38)37-18-22(17-25(37)30(39)41-6)43-28-26(34-23-12-7-8-13-24(23)35-28)21-11-9-10-20(16-21)14-15-33(4,5)19-42-31(40)36-27/h7-16,22,25,27H,17-19H2,1-6H3,(H,36,40)/t22-,25+,27-/m1/s1
InChIKeyCYONEQXIBOAGDD-BUALBWRZSA-N
XLogP5.01
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(15S,18S,26E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxamide;methyl (13R,15S,18S,26E)-18-tert-butyl-17-oxo-12-oxa-21-thia-3,10,16,19,33-pentazahexacyclo[26.3.1.113,16.120,23.02,11.04,9]tetratriaconta-1(31),2,4,6,8,10,20(33),22,26,28(32),29-undecaene-15-carboxylate;trans-(1R,2R)-1-amino-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide;hydrochloride
CID 159791634
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
(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
(3R,5S,8S,14Z)-8-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-7,10-dioxo-21-phenyl-2,11-dioxa-6,9,20,22-tetrazatetracyclo[14.5.3.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carboxamide
CID 42638937
(13R,15S,18S,28E)-18-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-17-oxo-12-oxa-21-thia-3,10,16,19,35-pentazahexacyclo[28.3.1.113,16.120,23.02,11.04,9]hexatriaconta-1(33),2,4,6,8,10,20(35),22,28,30(34),31-undecaene-15-carboxamide
CID 135931102
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
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 (4R,6S,9S)-9-tert-butyl-8,11-dioxo-3,12-dioxa-7,10,22-triazatricyclo[16.3.1.14,7]tricosa-1(21),18(22),19-triene-6-carboxylate
CID 86641017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)C=Cc1cccc(c1)-c1nc3ccccc3nc1O2.
What is the InChIKey of 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?
The InChIKey is CYONEQXIBOAGDD-BUALBWRZSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-32(2,3)27-29(38)37-18-22(17-25(37)30(39)41-6)43-28-26(34-23-12-7-8-13-24(23)35-28)21-11-9-10-20(16-21)14-15-33(4,5)19-42-31(40)36-27/h7-16,22,25,27H,17-19H2,1-6H3,(H,36,40)/t22-,25+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 586.69 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 8 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-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 is sourced from PubChem (CID 90965739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).