(9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one

C133H140N12O19 — CID 158441538

IUPAC(9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
SMILESCc1cc(C(=O)C[C@H]2Cc3ccc4c(c3)C3(c5ccccc5N[C@H]3O4)c3oc(nc3C)[C@H](C(C)C)NC2=O)cc(C)c1C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@@H](O)CC(C)C)C(=O)N[C@H]2C(C)C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]2C(C)C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@H]1CCCO1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C36H37N3O4.C34H33N3O5.C32H37N3O5.C31H33N3O5/c1-18(2)31-34-37-22(6)32(43-34)36-26-9-7-8-10-28(26)38-35(36)42-30-12-11-23(16-27(30)36)15-25(33(41)39-31)17-29(40)24-13-19(3)21(5)20(4)14-24;1-18(2)28-32-35-19(3)30(42-32)34-23-11-7-8-12-25(23)36-33(34)41-27-14-13-20(16-24(27)34)15-22(31(40)37-28)17-26(38)29(39)21-9-5-4-6-10-21;1-16(2)12-24(36)25(37)15-20-13-19-10-11-26-22(14-19)32(21-8-6-7-9-23(21)34-31(32)39-26)28-18(5)33-30(40-28)27(17(3)4)35-29(20)38;1-16(2)26-29-32-17(3)27(39-29)31-20-7-4-5-8-22(20)33-30(31)38-24-11-10-18(14-21(24)31)13-19(28(36)34-26)15-23(35)25-9-6-12-37-25/h7-14,16,18,25,31,35,38H,15,17H2,1-6H3,(H,39,41);4-14,16,18,22,28-29,33,36,39H,15,17H2,1-3H3,(H,37,40);6-11,14,16-17,20,24,27,31,34,36H,12-13,15H2,1-5H3,(H,35,38);4-5,7-8,10-11,14,16,19,25-26,30,33H,6,9,12-13,15H2,1-3H3,(H,34,36)/t25-,31+,35+,36?;22-,28+,29+,33+,34?;20-,24+,27+,31+,32?;19-,25-,26+,30+,31?/m1111/s1
InChIKeyHCWKJSGRRFHLDD-HQKKROHBSA-N
MW2210.65 g/mol
LogP21.18
Rot. Bonds19

About (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one

(9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one (PubChem CID 158441538) has the molecular formula C133H140N12O19 and a molecular weight of 2210.65 g/mol. Its IUPAC name is (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one.

Molecular Properties

Compound Name(9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
PubChem CID158441538
Molecular FormulaC133H140N12O19
Molecular Weight2210.65 g/mol
Exact Mass2209.04
IUPAC Name(9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
SMILESCc1cc(C(=O)C[C@H]2Cc3ccc4c(c3)C3(c5ccccc5N[C@H]3O4)c3oc(nc3C)[C@H](C(C)C)NC2=O)cc(C)c1C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@@H](O)CC(C)C)C(=O)N[C@H]2C(C)C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]2C(C)C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@H]1CCCO1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C36H37N3O4.C34H33N3O5.C32H37N3O5.C31H33N3O5/c1-18(2)31-34-37-22(6)32(43-34)36-26-9-7-8-10-28(26)38-35(36)42-30-12-11-23(16-27(30)36)15-25(33(41)39-31)17-29(40)24-13-19(3)21(5)20(4)14-24;1-18(2)28-32-35-19(3)30(42-32)34-23-11-7-8-12-25(23)36-33(34)41-27-14-13-20(16-24(27)34)15-22(31(40)37-28)17-26(38)29(39)21-9-5-4-6-10-21;1-16(2)12-24(36)25(37)15-20-13-19-10-11-26-22(14-19)32(21-8-6-7-9-23(21)34-31(32)39-26)28-18(5)33-30(40-28)27(17(3)4)35-29(20)38;1-16(2)26-29-32-17(3)27(39-29)31-20-7-4-5-8-22(20)33-30(31)38-24-11-10-18(14-21(24)31)13-19(28(36)34-26)15-23(35)25-9-6-12-37-25/h7-14,16,18,25,31,35,38H,15,17H2,1-6H3,(H,39,41);4-14,16,18,22,28-29,33,36,39H,15,17H2,1-3H3,(H,37,40);6-11,14,16-17,20,24,27,31,34,36H,12-13,15H2,1-5H3,(H,35,38);4-5,7-8,10-11,14,16,19,25-26,30,33H,6,9,12-13,15H2,1-3H3,(H,34,36)/t25-,31+,35+,36?;22-,28+,29+,33+,34?;20-,24+,27+,31+,32?;19-,25-,26+,30+,31?/m1111/s1
InChIKeyHCWKJSGRRFHLDD-HQKKROHBSA-N
XLogP21.18
TPSA423.53 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.65
LogP ≤ 521.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Analyze (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one with MolForge

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Related Compounds

(2R)-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]oxolane-2-carboxamide
CID 70912038
(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]butanamide
CID 70912323
(9S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one
CID 160873630
2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carbonitrile
CID 158378916
N-tert-butyl-2-[(9S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazole-4-carboxamide
CID 160729939
(10S,21S)-13-[2-oxo-2-[(2S)-oxolan-2-yl]ethyl]-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-12-one
CID 158374696
methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl]carbamate
CID 148662269
methyl (9S,19S)-16-(3-ethyl-3-hydroxy-2-oxopentyl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
CID 157300376
[2-[(1S,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-1,3-oxazol-4-yl]methyl 2,2-dimethylpropanoate
CID 157429986
(16S,19S)-N-(2-hydroxyethyl)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxamide
CID 70911949
benzyl N-[(16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate
CID 89094687
benzyl N-[(9S,16S,19S)-22-formyl-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]carbamate
CID 59187580

Frequently Asked Questions

What is the IUPAC name of (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
The IUPAC name of (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one (CID 158441538) is (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one.
What is the SMILES notation for (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
The canonical SMILES for (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one is Cc1cc(C(=O)C[C@H]2Cc3ccc4c(c3)C3(c5ccccc5N[C@H]3O4)c3oc(nc3C)[C@H](C(C)C)NC2=O)cc(C)c1C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@@H](O)CC(C)C)C(=O)N[C@H]2C(C)C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@H]2C(C)C.Cc1nc2oc1C13c4ccccc4N[C@H]1Oc1ccc(cc13)C[C@H](CC(=O)[C@H]1CCCO1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
The InChIKey is HCWKJSGRRFHLDD-HQKKROHBSA-N. The full InChI is InChI=1S/C36H37N3O4.C34H33N3O5.C32H37N3O5.C31H33N3O5/c1-18(2)31-34-37-22(6)32(43-34)36-26-9-7-8-10-28(26)38-35(36)42-30-12-11-23(16-27(30)36)15-25(33(41)39-31)17-29(40)24-13-19(3)21(5)20(4)14-24;1-18(2)28-32-35-19(3)30(42-32)34-23-11-7-8-12-25(23)36-33(34)41-27-14-13-20(16-24(27)34)15-22(31(40)37-28)17-26(38)29(39)21-9-5-4-6-10-21;1-16(2)12-24(36)25(37)15-20-13-19-10-11-26-22(14-19)32(21-8-6-7-9-23(21)34-31(32)39-26)28-18(5)33-30(40-28)27(17(3)4)35-29(20)38;1-16(2)26-29-32-17(3)27(39-29)31-20-7-4-5-8-22(20)33-30(31)38-24-11-10-18(14-21(24)31)13-19(28(36)34-26)15-23(35)25-9-6-12-37-25/h7-14,16,18,25,31,35,38H,15,17H2,1-6H3,(H,39,41);4-14,16,18,22,28-29,33,36,39H,15,17H2,1-3H3,(H,37,40);6-11,14,16-17,20,24,27,31,34,36H,12-13,15H2,1-5H3,(H,35,38);4-5,7-8,10-11,14,16,19,25-26,30,33H,6,9,12-13,15H2,1-3H3,(H,34,36)/t25-,31+,35+,36?;22-,28+,29+,33+,34?;20-,24+,27+,31+,32?;19-,25-,26+,30+,31?/m1111/s1.
What are the key properties of (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one?
(9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one has a molecular weight of 2210.65 g/mol, XLogP of 21.18, 19 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,16R,19S)-16-[(3S)-3-hydroxy-5-methyl-2-oxohexyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-16-[(3S)-3-hydroxy-2-oxo-3-phenylpropyl]-22-methyl-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-[(2R)-oxolan-2-yl]ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one;(9S,16R,19S)-22-methyl-16-[2-oxo-2-(3,4,5-trimethylphenyl)ethyl]-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-17-one is sourced from PubChem (CID 158441538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).