(2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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

C136H185N21O21 — CID 157116377

IUPAC(2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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
SMILESC.C=C(CCC)O[C@@H](C)[C@H]1/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(C)CC2.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(O)CC2.Cc1cc2ccc3cc2nc1[C@@H](C)NC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C3
InChIInChI=1S/C35H47N5O6.C35H47N5O5.C34H45N5O6.C31H42N6O4.CH4/c1-8-10-21(4)45-23(6)27-16-13-25-12-14-26-15-17-28(37-30(26)19-25)24(7)46-35(44)29-11-9-18-40(39-29)34(43)22(5)36-33(42)31(20(2)3)38-32(27)41;1-21(2)29-30(41)36-22(3)31(42)40-19-7-8-27(39-40)32(43)45-23(4)26-12-11-25-10-9-24(20-28(25)37-26)13-14-35(33(44)38-29)17-15-34(5,6)16-18-35;1-20(2)28-29(40)35-21(3)30(41)39-18-6-7-26(38-39)31(42)45-22(4)25-11-10-24-9-8-23(19-27(24)36-25)12-13-34(32(43)37-28)16-14-33(5,44)15-17-34;1-17(2)25-28(39)33-20(5)29(40)37-14-8-9-23(36-37)27(38)32-19(4)26-18(3)15-22-11-10-21(16-24(22)34-26)12-13-31(6,7)30(41)35-25;/h12-17,19-20,22-24,27,29,31,39H,4,8-11,18H2,1-3,5-7H3,(H,36,42)(H,38,41);9-14,20-23,27,29,39H,7-8,15-19H2,1-6H3,(H,36,41)(H,38,44);8-13,19-22,26,28,38,44H,6-7,14-18H2,1-5H3,(H,35,40)(H,37,43);10-13,15-17,19-20,23,25,36H,8-9,14H2,1-7H3,(H,32,38)(H,33,39)(H,35,41);1H4/b16-13+;14-13+;13-12+;;/t22-,23-,24+,27+,29-,31-;22-,23+,27-,29-;21-,22+,26-,28-,33?,34?;19-,20+,23+,25+;/m0001./s1
InChIKeyAHLJWGOBVGNWSF-SIHZMSADSA-N
MW2450.10 g/mol
LogP15.80
Rot. Bonds9

About (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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

(2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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 (PubChem CID 157116377) has the molecular formula C136H185N21O21 and a molecular weight of 2450.10 g/mol. Its IUPAC name is (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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.

Molecular Properties

Compound Name(2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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
PubChem CID157116377
Molecular FormulaC136H185N21O21
Molecular Weight2450.10 g/mol
Exact Mass2448.41
IUPAC Name(2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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
SMILESC.C=C(CCC)O[C@@H](C)[C@H]1/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(C)CC2.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(O)CC2.Cc1cc2ccc3cc2nc1[C@@H](C)NC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C3
InChIInChI=1S/C35H47N5O6.C35H47N5O5.C34H45N5O6.C31H42N6O4.CH4/c1-8-10-21(4)45-23(6)27-16-13-25-12-14-26-15-17-28(37-30(26)19-25)24(7)46-35(44)29-11-9-18-40(39-29)34(43)22(5)36-33(42)31(20(2)3)38-32(27)41;1-21(2)29-30(41)36-22(3)31(42)40-19-7-8-27(39-40)32(43)45-23(4)26-12-11-25-10-9-24(20-28(25)37-26)13-14-35(33(44)38-29)17-15-34(5,6)16-18-35;1-20(2)28-29(40)35-21(3)30(41)39-18-6-7-26(38-39)31(42)45-22(4)25-11-10-24-9-8-23(19-27(24)36-25)12-13-34(32(43)37-28)16-14-33(5,44)15-17-34;1-17(2)25-28(39)33-20(5)29(40)37-14-8-9-23(36-37)27(38)32-19(4)26-18(3)15-22-11-10-21(16-24(22)34-26)12-13-31(6,7)30(41)35-25;/h12-17,19-20,22-24,27,29,31,39H,4,8-11,18H2,1-3,5-7H3,(H,36,42)(H,38,41);9-14,20-23,27,29,39H,7-8,15-19H2,1-6H3,(H,36,41)(H,38,44);8-13,19-22,26,28,38,44H,6-7,14-18H2,1-5H3,(H,35,40)(H,37,43);10-13,15-17,19-20,23,25,36H,8-9,14H2,1-7H3,(H,32,38)(H,33,39)(H,35,41);1H4/b16-13+;14-13+;13-12+;;/t22-,23-,24+,27+,29-,31-;22-,23+,27-,29-;21-,22+,26-,28-,33?,34?;19-,20+,23+,25+;/m0001./s1
InChIKeyAHLJWGOBVGNWSF-SIHZMSADSA-N
XLogP15.80
TPSA551.18 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds9
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.10
LogP ≤ 515.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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?
The IUPAC name of (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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 157116377) is (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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.
What is the SMILES notation for (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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?
The canonical SMILES for (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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 is C.C=C(CCC)O[C@@H](C)[C@H]1/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(C)CC2.CC(C)[C@@H]1NC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(C)(O)CC2.Cc1cc2ccc3cc2nc1[C@@H](C)NC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C3.
What is the InChIKey of (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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?
The InChIKey is AHLJWGOBVGNWSF-SIHZMSADSA-N. The full InChI is InChI=1S/C35H47N5O6.C35H47N5O5.C34H45N5O6.C31H42N6O4.CH4/c1-8-10-21(4)45-23(6)27-16-13-25-12-14-26-15-17-28(37-30(26)19-25)24(7)46-35(44)29-11-9-18-40(39-29)34(43)22(5)36-33(42)31(20(2)3)38-32(27)41;1-21(2)29-30(41)36-22(3)31(42)40-19-7-8-27(39-40)32(43)45-23(4)26-12-11-25-10-9-24(20-28(25)37-26)13-14-35(33(44)38-29)17-15-34(5,6)16-18-35;1-20(2)28-29(40)35-21(3)30(41)39-18-6-7-26(38-39)31(42)45-22(4)25-11-10-24-9-8-23(19-27(24)36-25)12-13-34(32(43)37-28)16-14-33(5,44)15-17-34;1-17(2)25-28(39)33-20(5)29(40)37-14-8-9-23(36-37)27(38)32-19(4)26-18(3)15-22-11-10-21(16-24(22)34-26)12-13-31(6,7)30(41)35-25;/h12-17,19-20,22-24,27,29,31,39H,4,8-11,18H2,1-3,5-7H3,(H,36,42)(H,38,41);9-14,20-23,27,29,39H,7-8,15-19H2,1-6H3,(H,36,41)(H,38,44);8-13,19-22,26,28,38,44H,6-7,14-18H2,1-5H3,(H,35,40)(H,37,43);10-13,15-17,19-20,23,25,36H,8-9,14H2,1-7H3,(H,32,38)(H,33,39)(H,35,41);1H4/b16-13+;14-13+;13-12+;;/t22-,23-,24+,27+,29-,31-;22-,23+,27-,29-;21-,22+,26-,28-,33?,34?;19-,20+,23+,25+;/m0001./s1.
What are the key properties of (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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?
(2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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 has a molecular weight of 2450.10 g/mol, XLogP of 15.80, 9 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,17R,18E)-2,11-dimethyl-17-[(1S)-1-pent-1-en-2-yloxyethyl]-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-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1'-hydroxy-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;methane;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-1',1',2,11-tetramethyl-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 is sourced from PubChem (CID 157116377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).