25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one

C29H36N8O2 — CID 126492674

IUPAC25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one
SMILESCN1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNC(=O)CN2CCC1CC2
InChIInChI=1S/C29H36N8O2/c1-35-23-7-11-36(12-8-23)19-28(39)31-10-6-25-15-26(38)18-37(25)29-32-16-21(17-33-29)20-5-9-30-27(13-20)34-22-3-2-4-24(35)14-22/h2-5,9,13-14,16-17,23,25-26,38H,6-8,10-12,15,18-19H2,1H3,(H,30,34)(H,31,39)
InChIKeyPRGVSGKZHOTLMB-UHFFFAOYSA-N
MW528.66 g/mol
LogP2.64
Rot. Bonds

About 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one

25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one (PubChem CID 126492674) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one.

Molecular Properties

Compound Name25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one
PubChem CID126492674
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one
SMILESCN1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNC(=O)CN2CCC1CC2
InChIInChI=1S/C29H36N8O2/c1-35-23-7-11-36(12-8-23)19-28(39)31-10-6-25-15-26(38)18-37(25)29-32-16-21(17-33-29)20-5-9-30-27(13-20)34-22-3-2-4-24(35)14-22/h2-5,9,13-14,16-17,23,25-26,38H,6-8,10-12,15,18-19H2,1H3,(H,30,34)(H,31,39)
InChIKeyPRGVSGKZHOTLMB-UHFFFAOYSA-N
XLogP2.64
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one with MolForge

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Related Compounds

25-hydroxy-13-methylspiro[5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene-18,1'-cyclopropane]-19-one
CID 118429464
26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one
CID 123257333
25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one
CID 123193093
imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium
CID 144936801
23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118429776
11-methoxy-19,22-dimethyl-5,7,14,19,22,24-hexazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8(30),9,11,23,26-nonaen-18-one
CID 143861848
23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 126496786
32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one
CID 118429625
21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
CID 59375827
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717
6-methyl-9,11,17,19,23,26,34-heptazapentacyclo[24.3.2.215,18.14,8.110,14]pentatriaconta-4(35),5,7,10,12,14(34),15,17,32-nonaen-24-one
CID 123634948
23-methylsulfonyl-5,7,14,17,20,23,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427949

Frequently Asked Questions

What is the IUPAC name of 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one?
The IUPAC name of 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one (CID 126492674) is 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one.
What is the SMILES notation for 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one?
The canonical SMILES for 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one is CN1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNC(=O)CN2CCC1CC2.
What is the InChIKey of 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one?
The InChIKey is PRGVSGKZHOTLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-35-23-7-11-36(12-8-23)19-28(39)31-10-6-25-15-26(38)18-37(25)29-32-16-21(17-33-29)20-5-9-30-27(13-20)34-22-3-2-4-24(35)14-22/h2-5,9,13-14,16-17,23,25-26,38H,6-8,10-12,15,18-19H2,1H3,(H,30,34)(H,31,39).
What are the key properties of 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one?
25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one has a molecular weight of 528.66 g/mol, XLogP of 2.64, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one is sourced from PubChem (CID 126492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).