(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone

C31H41N5O6 — CID 129106895

IUPAC(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)OCCCC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H41N5O6/c1-19(2)27-29(38)33-21(4)30(39)36-16-9-11-25(35-36)28(37)32-20(3)24-15-14-23-13-12-22(18-26(23)34-24)10-7-5-6-8-17-41-31(40)42-27/h7,10,12-15,18-21,25,27,35H,5-6,8-9,11,16-17H2,1-4H3,(H,32,37)(H,33,38)/b10-7+/t20-,21+,25+,27+/m1/s1
InChIKeyDMVVXUMQVNASSS-HXJWEWGBSA-N
MW579.70 g/mol
LogP3.79
Rot. Bonds1

About (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone (PubChem CID 129106895) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
PubChem CID129106895
Molecular FormulaC31H41N5O6
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Name(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)OCCCC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H41N5O6/c1-19(2)27-29(38)33-21(4)30(39)36-16-9-11-25(35-36)28(37)32-20(3)24-15-14-23-13-12-22(18-26(23)34-24)10-7-5-6-8-17-41-31(40)42-27/h7,10,12-15,18-21,25,27,35H,5-6,8-9,11,16-17H2,1-4H3,(H,32,37)(H,33,38)/b10-7+/t20-,21+,25+,27+/m1/s1
InChIKeyDMVVXUMQVNASSS-HXJWEWGBSA-N
XLogP3.79
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone with MolForge

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Related Compounds

(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 130196070
(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,18,20-trioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 118176258
(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-oxane]-4,10,13,16-tetrone
CID 72703155
tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate
CID 129107009
(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 118175847
(2'R,5'S,11'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 129107077
(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxolane]-4,10,13,16-tetrone
CID 72704609
(2R,18E)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-thiane]-4,10,13,16-tetrone
CID 134235330
(2'R,5'S,11'S,14'S,18'Z)-2',11'-dimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 72702968
(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-thiane]-4,10,13,16-tetrone
CID 118175839
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 148821825
(2R,5S,11S,14S)-2,11-dimethyl-4'-(2-oxopropyl)-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
CID 123209868

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone (CID 129106895) is (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1OC(=O)OCCCC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
The InChIKey is DMVVXUMQVNASSS-HXJWEWGBSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-19(2)27-29(38)33-21(4)30(39)36-16-9-11-25(35-36)28(37)32-20(3)24-15-14-23-13-12-22(18-26(23)34-24)10-7-5-6-8-17-41-31(40)42-27/h7,10,12-15,18-21,25,27,35H,5-6,8-9,11,16-17H2,1-4H3,(H,32,37)(H,33,38)/b10-7+/t20-,21+,25+,27+/m1/s1.
What are the key properties of (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone has a molecular weight of 579.70 g/mol, XLogP of 3.79, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 129106895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).