(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

C23H30ClN7O5 — CID 131895768

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C23H30ClN7O5/c1-12(2)19-23(35)27-13(3)20(32)25-10-16-11-31(30-29-16)7-8-36-18-6-5-15(24)9-17(18)22(34)26-14(4)21(33)28-19/h5-6,9,11-14,19H,7-8,10H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,28,33)/t13-,14+,19+/m1/s1
InChIKeyYWWMCKCBZHDLNJ-TYILLQQXSA-N
MW519.99 g/mol
LogP0.40
Rot. Bonds1

About (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

(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 (PubChem CID 131895768) has the molecular formula C23H30ClN7O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131895768
Molecular FormulaC23H30ClN7O5
Molecular Weight519.99 g/mol
Exact Mass519.20
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C23H30ClN7O5/c1-12(2)19-23(35)27-13(3)20(32)25-10-16-11-31(30-29-16)7-8-36-18-6-5-15(24)9-17(18)22(34)26-14(4)21(33)28-19/h5-6,9,11-14,19H,7-8,10H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,28,33)/t13-,14+,19+/m1/s1
InChIKeyYWWMCKCBZHDLNJ-TYILLQQXSA-N
XLogP0.40
TPSA156.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(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
(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
(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
(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
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is YWWMCKCBZHDLNJ-TYILLQQXSA-N. The full InChI is InChI=1S/C23H30ClN7O5/c1-12(2)19-23(35)27-13(3)20(32)25-10-16-11-31(30-29-16)7-8-36-18-6-5-15(24)9-17(18)22(34)26-14(4)21(33)28-19/h5-6,9,11-14,19H,7-8,10H2,1-4H3,(H,25,32)(H,26,34)(H,27,35)(H,28,33)/t13-,14+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.99 g/mol, XLogP of 0.40, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131895768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).