(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione

C119H164N22O14 — CID 157062567

IUPAC(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
SMILESCC(C)[C@@H]1NCC(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCC(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCC(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H42N6O3.2C30H41N5O4.C29H40N6O3/c1-18(2)26-28(38)34-20(4)29(39)36-13-7-8-25(35-36)27(37)33-19(3)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26;1-18(2)26-27(36)32-19(3)28(37)35-15-7-8-24(34-35)29(38)39-20(4)23-12-11-22-10-9-21(16-25(22)33-23)13-14-30(5,6)17-31-26;1-18(2)26-27(36)33-19(3)28(37)35-13-7-8-25(34-35)29(38)39-20(4)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26;1-18(2)26-28(37)33-20(4)29(38)35-14-8-10-25(34-35)27(36)32-19(3)21-11-12-22-17-31-24(16-23(22)15-21)9-6-5-7-13-30-26/h9-12,14-16,18-20,25-26,32,35H,7-8,13,17H2,1-6H3,(H,33,37)(H,34,38);9-14,16,18-20,24,26,31,34H,7-8,15,17H2,1-6H3,(H,32,36);9-12,14-16,18-20,25-26,32,34H,7-8,13,17H2,1-6H3,(H,33,36);6,9,11-12,15-20,25-26,30,34H,5,7-8,10,13-14H2,1-4H3,(H,32,36)(H,33,37)/b12-11+;14-13+;12-11+;9-6+/t19-,20+,25+,26+;19-,20+,24-,26-;19-,20+,25-,26-;19-,20+,25+,26+/m1001/s1
InChIKeyABMOFWKOCQIHQN-LOXGTHMLSA-N
MW2126.76 g/mol
LogP12.93
Rot. Bonds4

About (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione

(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione (PubChem CID 157062567) has the molecular formula C119H164N22O14 and a molecular weight of 2126.76 g/mol. Its IUPAC name is (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione.

Molecular Properties

Compound Name(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
PubChem CID157062567
Molecular FormulaC119H164N22O14
Molecular Weight2126.76 g/mol
Exact Mass2125.28
IUPAC Name(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
SMILESCC(C)[C@@H]1NCC(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCC(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCC(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCCC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C30H42N6O3.2C30H41N5O4.C29H40N6O3/c1-18(2)26-28(38)34-20(4)29(39)36-13-7-8-25(35-36)27(37)33-19(3)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26;1-18(2)26-27(36)32-19(3)28(37)35-15-7-8-24(34-35)29(38)39-20(4)23-12-11-22-10-9-21(16-25(22)33-23)13-14-30(5,6)17-31-26;1-18(2)26-27(36)33-19(3)28(37)35-13-7-8-25(34-35)29(38)39-20(4)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26;1-18(2)26-28(37)33-20(4)29(38)35-14-8-10-25(34-35)27(36)32-19(3)21-11-12-22-17-31-24(16-23(22)15-21)9-6-5-7-13-30-26/h9-12,14-16,18-20,25-26,32,35H,7-8,13,17H2,1-6H3,(H,33,37)(H,34,38);9-14,16,18-20,24,26,31,34H,7-8,15,17H2,1-6H3,(H,32,36);9-12,14-16,18-20,25-26,32,34H,7-8,13,17H2,1-6H3,(H,33,36);6,9,11-12,15-20,25-26,30,34H,5,7-8,10,13-14H2,1-4H3,(H,32,36)(H,33,37)/b12-11+;14-13+;12-11+;9-6+/t19-,20+,25+,26+;19-,20+,24-,26-;19-,20+,25-,26-;19-,20+,25+,26+/m1001/s1
InChIKeyABMOFWKOCQIHQN-LOXGTHMLSA-N
XLogP12.93
TPSA456.24 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds4
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002126.76
LogP ≤ 512.93
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Analyze (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione with MolForge

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Related Compounds

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 72694397
(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone
CID 72694602
(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone
CID 72694604
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 72694902
(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
CID 89952852
(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 145956123
US11566007, Example A722
CID 167844884
US11566007, Example A564
CID 167844871
(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-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 72694400
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
CID 72694704
(2R,5S,11S,14S,18E)-1'-fluoro-1',2,11-trimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-cyclohexane]-4,10,13,16-tetrone
CID 89950061
(2R,5S,11S,14S,18E)-1'-(2,2-difluoropropyl)-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
CID 89950084

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
The IUPAC name of (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione (CID 157062567) is (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione.
What is the SMILES notation for (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
The canonical SMILES for (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione is CC(C)[C@@H]1NCC(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCC(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCC(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NCCC/C=C/c2cc3cc(ccc3cn2)[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,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
The InChIKey is ABMOFWKOCQIHQN-LOXGTHMLSA-N. The full InChI is InChI=1S/C30H42N6O3.2C30H41N5O4.C29H40N6O3/c1-18(2)26-28(38)34-20(4)29(39)36-13-7-8-25(35-36)27(37)33-19(3)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26;1-18(2)26-27(36)32-19(3)28(37)35-15-7-8-24(34-35)29(38)39-20(4)23-12-11-22-10-9-21(16-25(22)33-23)13-14-30(5,6)17-31-26;1-18(2)26-27(36)33-19(3)28(37)35-13-7-8-25(34-35)29(38)39-20(4)21-9-10-22-16-31-24(15-23(22)14-21)11-12-30(5,6)17-32-26;1-18(2)26-28(37)33-20(4)29(38)35-14-8-10-25(34-35)27(36)32-19(3)21-11-12-22-17-31-24(16-23(22)15-21)9-6-5-7-13-30-26/h9-12,14-16,18-20,25-26,32,35H,7-8,13,17H2,1-6H3,(H,33,37)(H,34,38);9-14,16,18-20,24,26,31,34H,7-8,15,17H2,1-6H3,(H,32,36);9-12,14-16,18-20,25-26,32,34H,7-8,13,17H2,1-6H3,(H,33,36);6,9,11-12,15-20,25-26,30,34H,5,7-8,10,13-14H2,1-4H3,(H,32,36)(H,33,37)/b12-11+;14-13+;12-11+;9-6+/t19-,20+,25+,26+;19-,20+,24-,26-;19-,20+,25-,26-;19-,20+,25+,26+/m1001/s1.
What are the key properties of (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione has a molecular weight of 2126.76 g/mol, XLogP of 12.93, 4 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione is sourced from PubChem (CID 157062567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).