(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene

C24H30N8O — CID 172572915

IUPAC(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
SMILESCc1nn(C)c2c1/C=C/c1[nH]nc3c(C)nc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C24H30N8O/c1-13-11-30(5)12-21-17(14(2)28-31(21)6)8-9-19-18-10-20(25-16(4)23(18)27-26-19)22-15(3)29-32(7)24(22)33-13/h8-10,13H,11-12H2,1-7H3,(H,26,27)/b9-8+/t13-/m0/s1
InChIKeyNIBBWKYNAYYOOP-XEHSLEBBSA-N
MW446.56 g/mol
LogP3.40
Rot. Bonds

About (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene

(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene (PubChem CID 172572915) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene.

Molecular Properties

Compound Name(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
PubChem CID172572915
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
SMILESCc1nn(C)c2c1/C=C/c1[nH]nc3c(C)nc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C24H30N8O/c1-13-11-30(5)12-21-17(14(2)28-31(21)6)8-9-19-18-10-20(25-16(4)23(18)27-26-19)22-15(3)29-32(7)24(22)33-13/h8-10,13H,11-12H2,1-7H3,(H,26,27)/b9-8+/t13-/m0/s1
InChIKeyNIBBWKYNAYYOOP-XEHSLEBBSA-N
XLogP3.40
TPSA89.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene with MolForge

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Related Compounds

(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 172572848
(2S)-2-[(8S,17E)-15-[ethyl(methyl)amino]-3,5,8,10,14,23-hexamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),17,19(26),21,23-octaen-13-yl]propan-1-ol
CID 172573270
2-[[(8R,17E)-8-(difluoromethyl)-3,5,10,13,23-pentamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172572720
2-[(8S,17E)-5,8,15,23-tetramethyl-3-[2-[(9R,17E)-3,5,9,15,23-pentamethyl-10-propan-2-yl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethyl]-10-propan-2-yl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
CID 172573112
2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172573686
2-[(17E)-15-ethoxy-5,8,10,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
CID 172573467
2-[[(17E)-10-(2,2-difluoroethyl)-13-(1-hydroxypropan-2-yl)-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172573882
2-[[(8S,17E)-10-(2,2-difluoroethyl)-13-[(2S)-1-hydroxypropan-2-yl]-3,5,8,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-15-yl]oxy]acetonitrile
CID 172573207
CID 172573197
CID 172573197
2-[(17E)-15-ethoxy-23-fluoro-3,5,8,10-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]propan-1-ol
CID 177061645
(E)-ethoxy-[(14E)-3,5,8,20-tetramethyl-12-methylimino-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16(23),18,20-heptaen-13-ylidene]methanamine
CID 172572993
(2S)-2-[(12S)-10,12,15,17,21-pentamethyl-13-oxa-6,7,10,15,16,20,23,24-octazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4(8),5,14(18),16,19,21,25,27-decaen-7-yl]propan-1-ol
CID 178007106

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
The IUPAC name of (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene (CID 172572915) is (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene.
What is the SMILES notation for (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
The canonical SMILES for (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene is Cc1nn(C)c2c1/C=C/c1[nH]nc3c(C)nc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2.
What is the InChIKey of (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
The InChIKey is NIBBWKYNAYYOOP-XEHSLEBBSA-N. The full InChI is InChI=1S/C24H30N8O/c1-13-11-30(5)12-21-17(14(2)28-31(21)6)8-9-19-18-10-20(25-16(4)23(18)27-26-19)22-15(3)29-32(7)24(22)33-13/h8-10,13H,11-12H2,1-7H3,(H,26,27)/b9-8+/t13-/m0/s1.
What are the key properties of (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene?
(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene has a molecular weight of 446.56 g/mol, XLogP of 3.40, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene is sourced from PubChem (CID 172572915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).