methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate

C62H90N2O8 — CID 10581823

IUPACmethyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)CN([C@@H](C(=O)OC)C(C)C)Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C62H90N2O8/c1-35(2)49(55(69)71-21)63-31-37-23-41(27-45(51(37)65)57(5,6)7)61(17,18)43-25-39(53(67)47(29-43)59(11,12)13)33-64(50(36(3)4)56(70)72-22)34-40-26-44(30-48(54(40)68)60(14,15)16)62(19,20)42-24-38(32-63)52(66)46(28-42)58(8,9)10/h23-30,35-36,49-50,65-68H,31-34H2,1-22H3/t49-,50+
InChIKeyBJUQGOJRVYGDNB-DKSDCYBHSA-N
MW991.41 g/mol
LogP13.06
Rot. Bonds6

About methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate

methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate (PubChem CID 10581823) has the molecular formula C62H90N2O8 and a molecular weight of 991.41 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate
PubChem CID10581823
Molecular FormulaC62H90N2O8
Molecular Weight991.41 g/mol
Exact Mass990.67
IUPAC Namemethyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)CN([C@@H](C(=O)OC)C(C)C)Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)C1
InChIInChI=1S/C62H90N2O8/c1-35(2)49(55(69)71-21)63-31-37-23-41(27-45(51(37)65)57(5,6)7)61(17,18)43-25-39(53(67)47(29-43)59(11,12)13)33-64(50(36(3)4)56(70)72-22)34-40-26-44(30-48(54(40)68)60(14,15)16)62(19,20)42-24-38(32-63)52(66)46(28-42)58(8,9)10/h23-30,35-36,49-50,65-68H,31-34H2,1-22H3/t49-,50+
InChIKeyBJUQGOJRVYGDNB-DKSDCYBHSA-N
XLogP13.06
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.41
LogP ≤ 513.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate with MolForge

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Related Compounds

5,13,19,27-tetratert-butyl-2,2,16,16-tetramethyl-9,23-bis[(1S)-1-phenylethyl]-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaene-6,12,20,26-tetrol
CID 102243066
5,11,17,23,29-pentatert-butyl-8,8-dimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-4,12,31,32,33-pentol
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methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate (CID 10581823) is methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate is COC(=O)[C@H](C(C)C)N1Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)CN([C@@H](C(=O)OC)C(C)C)Cc2cc(cc(C(C)(C)C)c2O)C(C)(C)c2cc(c(O)c(C(C)(C)C)c2)C1.
What is the InChIKey of methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate?
The InChIKey is BJUQGOJRVYGDNB-DKSDCYBHSA-N. The full InChI is InChI=1S/C62H90N2O8/c1-35(2)49(55(69)71-21)63-31-37-23-41(27-45(51(37)65)57(5,6)7)61(17,18)43-25-39(53(67)47(29-43)59(11,12)13)33-64(50(36(3)4)56(70)72-22)34-40-26-44(30-48(54(40)68)60(14,15)16)62(19,20)42-24-38(32-63)52(66)46(28-42)58(8,9)10/h23-30,35-36,49-50,65-68H,31-34H2,1-22H3/t49-,50+.
What are the key properties of methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate?
methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate has a molecular weight of 991.41 g/mol, XLogP of 13.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[5,13,19,27-tetratert-butyl-6,12,20,26-tetrahydroxy-23-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-2,2,16,16-tetramethyl-9,23-diazapentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(29),3(32),4,6,11,13,15(31),17(30),18,20,25,27-dodecaen-9-yl]butanoate is sourced from PubChem (CID 10581823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).