(20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone

C39H53N7O6 — CID 134353546

IUPAC(20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccccc2OCc2cnnn2CCOc2ccc(cc2)CCN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C39H53N7O6/c1-26(2)22-32-37(48)45-18-9-11-33(45)39(50)44(6)34(23-27(3)4)38(49)43(5)19-17-28-13-15-30(16-14-28)51-21-20-46-29(24-40-42-46)25-52-35-12-8-7-10-31(35)36(47)41-32/h7-8,10,12-16,24,26-27,32-34H,9,11,17-23,25H2,1-6H3,(H,41,47)/t32-,33-,34+/m1/s1
InChIKeyVXDPRRXEDRZIFN-SXLOSVNLSA-N
MW715.90 g/mol
LogP3.96
Rot. Bonds4

About (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone

(20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone (PubChem CID 134353546) has the molecular formula C39H53N7O6 and a molecular weight of 715.90 g/mol. Its IUPAC name is (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone.

Molecular Properties

Compound Name(20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone
PubChem CID134353546
Molecular FormulaC39H53N7O6
Molecular Weight715.90 g/mol
Exact Mass715.41
IUPAC Name(20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccccc2OCc2cnnn2CCOc2ccc(cc2)CCN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C39H53N7O6/c1-26(2)22-32-37(48)45-18-9-11-33(45)39(50)44(6)34(23-27(3)4)38(49)43(5)19-17-28-13-15-30(16-14-28)51-21-20-46-29(24-40-42-46)25-52-35-12-8-7-10-31(35)36(47)41-32/h7-8,10,12-16,24,26-27,32-34H,9,11,17-23,25H2,1-6H3,(H,41,47)/t32-,33-,34+/m1/s1
InChIKeyVXDPRRXEDRZIFN-SXLOSVNLSA-N
XLogP3.96
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone with MolForge

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Related Compounds

(25R,28S)-30-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 142307281
(19R,25R,28S)-28-benzyl-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 134353687
(19R,25R,28S)-27-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[30.3.1.15,8.011,16.021,25]heptatriaconta-1(35),6,8(37),11,13,15,32(36),33-octaene-17,20,26,29-tetrone
CID 134353870
methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate
CID 134353689
(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078463
(7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076767
(7S,11S)-5-ethyl-7-(2-methylpropyl)-11-(pyrrolidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078346
(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 142307246
(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 142307279
(7S,11S)-5-butyl-7-(2-methylpropyl)-11-(piperidine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155998810
(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078114
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804

Frequently Asked Questions

What is the IUPAC name of (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone?
The IUPAC name of (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone (CID 134353546) is (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone.
What is the SMILES notation for (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone?
The canonical SMILES for (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone is CC(C)C[C@H]1NC(=O)c2ccccc2OCc2cnnn2CCOc2ccc(cc2)CCN(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone?
The InChIKey is VXDPRRXEDRZIFN-SXLOSVNLSA-N. The full InChI is InChI=1S/C39H53N7O6/c1-26(2)22-32-37(48)45-18-9-11-33(45)39(50)44(6)34(23-27(3)4)38(49)43(5)19-17-28-13-15-30(16-14-28)51-21-20-46-29(24-40-42-46)25-52-35-12-8-7-10-31(35)36(47)41-32/h7-8,10,12-16,24,26-27,32-34H,9,11,17-23,25H2,1-6H3,(H,41,47)/t32-,33-,34+/m1/s1.
What are the key properties of (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone?
(20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone has a molecular weight of 715.90 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (20R,26R,29S)-28,31-dimethyl-20,29-bis(2-methylpropyl)-2,11-dioxa-5,6,7,19,22,28,31-heptazapentacyclo[32.2.2.05,9.012,17.022,26]octatriaconta-1(37),6,8,12,14,16,34(38),35-octaene-18,21,27,30-tetrone is sourced from PubChem (CID 134353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).