(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone

C29H35N7O5 — CID 131926135

IUPAC(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
SMILESCc1ccc2c(c1)C(=O)NCc1cccc(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)NCc1cn(nn1)CCO2
InChIInChI=1S/C29H35N7O5/c1-17(2)25-29(40)32-19(4)26(37)31-15-22-16-36(35-34-22)10-11-41-24-9-8-18(3)12-23(24)28(39)30-14-20-6-5-7-21(13-20)27(38)33-25/h5-9,12-13,16-17,19,25H,10-11,14-15H2,1-4H3,(H,30,39)(H,31,37)(H,32,40)(H,33,38)/t19-,25+/m1/s1
InChIKeyHCMPJZTWKFRWBG-CLOONOSVSA-N
MW561.64 g/mol
LogP1.48
Rot. Bonds1

About (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone

(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone (PubChem CID 131926135) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone.

Molecular Properties

Compound Name(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
PubChem CID131926135
Molecular FormulaC29H35N7O5
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
SMILESCc1ccc2c(c1)C(=O)NCc1cccc(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)NCc1cn(nn1)CCO2
InChIInChI=1S/C29H35N7O5/c1-17(2)25-29(40)32-19(4)26(37)31-15-22-16-36(35-34-22)10-11-41-24-9-8-18(3)12-23(24)28(39)30-14-20-6-5-7-21(13-20)27(38)33-25/h5-9,12-13,16-17,19,25H,10-11,14-15H2,1-4H3,(H,30,39)(H,31,37)(H,32,40)(H,33,38)/t19-,25+/m1/s1
InChIKeyHCMPJZTWKFRWBG-CLOONOSVSA-N
XLogP1.48
TPSA156.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone with MolForge

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Related Compounds

(12S,15R)-15-methyl-12-propan-2-yl-26-oxa-3,11,14,17,20,21,22-heptazatetracyclo[25.2.2.15,9.119,22]tritriaconta-1(30),5(33),6,8,19(32),20,27(31),28-octaene-2,10,13,16-tetrone
CID 131905928
(21R,24R)-7-chloro-24-methyl-21-(2-methylpropyl)-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131920496
(13S,16S,19R)-8-chloro-13,19-dimethyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131895768
(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131902227
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
CID 131890371
(14R,17R)-8-chloro-17-methyl-14-propan-2-yl-5-oxa-1,13,16,19,22,23-hexazatricyclo[19.2.1.06,11]tetracosa-6(11),7,9,21(24),22-pentaene-12,15,18-trione
CID 131937627
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
CID 131915922
(17S,20R)-8-chloro-14,14,20-trimethyl-17-propan-2-yl-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 131936258
(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131900817
(13R,16S,19R)-19-benzyl-13-methyl-16-propan-2-yl-2-oxa-6,7,8,11,14,17,20-heptazatricyclo[20.2.2.16,9]heptacosa-1(25),7,9(27),22(26),23-pentaene-12,15,18,21-tetrone
CID 131907127
13-methyl-9-oxa-1,4,5,6,17,22-hexazatetracyclo[22.3.1.13,6.010,15]nonacosa-3(29),4,10(15),11,13,24,26-heptaene-16,23,28-trione
CID 135098286
5-methoxy-19-methyl-3,23-dioxa-11,15,26,27,28-pentazatetracyclo[24.2.1.04,9.017,22]nonacosa-1(29),4(9),5,7,17(22),18,20,27-octaene-10,16-dione
CID 135097234

Frequently Asked Questions

What is the IUPAC name of (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone?
The IUPAC name of (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone (CID 131926135) is (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone.
What is the SMILES notation for (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone?
The canonical SMILES for (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone is Cc1ccc2c(c1)C(=O)NCc1cccc(c1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)NCc1cn(nn1)CCO2.
What is the InChIKey of (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone?
The InChIKey is HCMPJZTWKFRWBG-CLOONOSVSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-17(2)25-29(40)32-19(4)26(37)31-15-22-16-36(35-34-22)10-11-41-24-9-8-18(3)12-23(24)28(39)30-14-20-6-5-7-21(13-20)27(38)33-25/h5-9,12-13,16-17,19,25H,10-11,14-15H2,1-4H3,(H,30,39)(H,31,37)(H,32,40)(H,33,38)/t19-,25+/m1/s1.
What are the key properties of (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone?
(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone has a molecular weight of 561.64 g/mol, XLogP of 1.48, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone is sourced from PubChem (CID 131926135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).