(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

C25H34ClN7O5 — CID 131936258

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C25H34ClN7O5/c1-14(2)20-23(36)28-15(3)21(34)27-12-17-13-33(32-31-17)9-6-10-38-19-11-16(26)7-8-18(19)22(35)30-25(4,5)24(37)29-20/h7-8,11,13-15,20H,6,9-10,12H2,1-5H3,(H,27,34)(H,28,36)(H,29,37)(H,30,35)/t15-,20+/m1/s1
InChIKeyMQRAWCXWHPJYET-QRWLVFNGSA-N
MW548.04 g/mol
LogP1.18
Rot. Bonds1

About (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

(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 (PubChem CID 131936258) has the molecular formula C25H34ClN7O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131936258
Molecular FormulaC25H34ClN7O5
Molecular Weight548.04 g/mol
Exact Mass547.23
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)C(C)(C)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C25H34ClN7O5/c1-14(2)20-23(36)28-15(3)21(34)27-12-17-13-33(32-31-17)9-6-10-38-19-11-16(26)7-8-18(19)22(35)30-25(4,5)24(37)29-20/h7-8,11,13-15,20H,6,9-10,12H2,1-5H3,(H,27,34)(H,28,36)(H,29,37)(H,30,35)/t15-,20+/m1/s1
InChIKeyMQRAWCXWHPJYET-QRWLVFNGSA-N
XLogP1.18
TPSA156.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone
CID 131946763
(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
(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
CID 131913045
(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
(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
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone
CID 131899006
(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
(14R)-8,14-dimethyl-20-propyl-5-oxa-1,13,16,20,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 135102283

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)C(C)(C)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is MQRAWCXWHPJYET-QRWLVFNGSA-N. The full InChI is InChI=1S/C25H34ClN7O5/c1-14(2)20-23(36)28-15(3)21(34)27-12-17-13-33(32-31-17)9-6-10-38-19-11-16(26)7-8-18(19)22(35)30-25(4,5)24(37)29-20/h7-8,11,13-15,20H,6,9-10,12H2,1-5H3,(H,27,34)(H,28,36)(H,29,37)(H,30,35)/t15-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.04 g/mol, XLogP of 1.18, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131936258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).