(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide

C144H167N15O19 — CID 159899217

IUPAC(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.CC(=O)[C@H](CC(C)C)NC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1CCCC1.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1CCCCC1.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1Cc2ccccc2C1
InChIInChI=1S/C32H33N3O3.C29H35N3O3.C28H35N3O5.C28H33N3O3.C27H31N3O5/c36-24-8-7-20-13-29-27-12-23-11-25(31(38)35-17-21-3-1-2-4-22(21)18-35)30(37)33-28(23)15-32(27,26(20)14-24)9-10-34(29)16-19-5-6-19;33-21-7-6-19-14-26-24-13-20-12-22(28(35)31-9-2-1-3-10-31)27(34)30-25(20)16-29(24,23(19)15-21)8-11-32(26)17-18-4-5-18;1-15(2)9-22(16(3)32)29-25(34)20-10-18-13-28(36)24-11-17-5-6-19(33)12-21(17)27(28,7-8-31(24)4)14-23(18)30-26(20)35;32-20-6-5-18-13-25-23-12-19-11-21(27(34)30-8-1-2-9-30)26(33)29-24(19)15-28(23,22(18)14-20)7-10-31(25)16-17-3-4-17;1-15(31)22-4-3-8-30(22)25(34)19-10-17-13-27(35)23-11-16-5-6-18(32)12-20(16)26(27,7-9-29(23)2)14-21(17)28-24(19)33/h1-4,7-8,11,14,19,27,29,36H,5-6,9-10,12-13,15-18H2,(H,33,37);6-7,12,15,18,24,26,33H,1-5,8-11,13-14,16-17H2,(H,30,34);5-6,10,12,15,22,24,33,36H,7-9,11,13-14H2,1-4H3,(H,29,34)(H,30,35);5-6,11,14,17,23,25,32H,1-4,7-10,12-13,15-16H2,(H,29,33);5-6,10,12,22-23,32,35H,3-4,7-9,11,13-14H2,1-2H3,(H,28,33)/t27-,29+,32+;24-,26+,29+;22-,24+,27+,28+;23-,25+,28+;22-,23+,26+,27+/m00000/s1
InChIKeyNVSVVLPTSGOKBW-KRGCWWFRSA-N
MW2412.01 g/mol
LogP13.48
Rot. Bonds16

About (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide

(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide (PubChem CID 159899217) has the molecular formula C144H167N15O19 and a molecular weight of 2412.01 g/mol. Its IUPAC name is (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
PubChem CID159899217
Molecular FormulaC144H167N15O19
Molecular Weight2412.01 g/mol
Exact Mass2410.26
IUPAC Name(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
SMILESCC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.CC(=O)[C@H](CC(C)C)NC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1CCCC1.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1CCCCC1.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1Cc2ccccc2C1
InChIInChI=1S/C32H33N3O3.C29H35N3O3.C28H35N3O5.C28H33N3O3.C27H31N3O5/c36-24-8-7-20-13-29-27-12-23-11-25(31(38)35-17-21-3-1-2-4-22(21)18-35)30(37)33-28(23)15-32(27,26(20)14-24)9-10-34(29)16-19-5-6-19;33-21-7-6-19-14-26-24-13-20-12-22(28(35)31-9-2-1-3-10-31)27(34)30-25(20)16-29(24,23(19)15-21)8-11-32(26)17-18-4-5-18;1-15(2)9-22(16(3)32)29-25(34)20-10-18-13-28(36)24-11-17-5-6-19(33)12-21(17)27(28,7-8-31(24)4)14-23(18)30-26(20)35;32-20-6-5-18-13-25-23-12-19-11-21(27(34)30-8-1-2-9-30)26(33)29-24(19)15-28(23,22(18)14-20)7-10-31(25)16-17-3-4-17;1-15(31)22-4-3-8-30(22)25(34)19-10-17-13-27(35)23-11-16-5-6-18(32)12-20(16)26(27,7-9-29(23)2)14-21(17)28-24(19)33/h1-4,7-8,11,14,19,27,29,36H,5-6,9-10,12-13,15-18H2,(H,33,37);6-7,12,15,18,24,26,33H,1-5,8-11,13-14,16-17H2,(H,30,34);5-6,10,12,15,22,24,33,36H,7-9,11,13-14H2,1-4H3,(H,29,34)(H,30,35);5-6,11,14,17,23,25,32H,1-4,7-10,12-13,15-16H2,(H,29,33);5-6,10,12,22-23,32,35H,3-4,7-9,11,13-14H2,1-2H3,(H,28,33)/t27-,29+,32+;24-,26+,29+;22-,24+,27+,28+;23-,25+,28+;22-,23+,26+,27+/m00000/s1
InChIKeyNVSVVLPTSGOKBW-KRGCWWFRSA-N
XLogP13.48
TPSA466.59 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002412.01
LogP ≤ 513.48
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide with MolForge

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Related Compounds

(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90231089
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 163423222
(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 118235899
(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 144643692
(1S,10R,11R)-16-hydroxy-21-methyl-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450504
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
(1S,10R,11R)-N-(2-amino-2-oxoethyl)-21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 74766534
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The IUPAC name of (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide (CID 159899217) is (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide.
What is the SMILES notation for (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The canonical SMILES for (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide is CC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.CC(=O)[C@H](CC(C)C)NC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1CCCC1.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1CCCCC1.O=C(c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)N1Cc2ccccc2C1.
What is the InChIKey of (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
The InChIKey is NVSVVLPTSGOKBW-KRGCWWFRSA-N. The full InChI is InChI=1S/C32H33N3O3.C29H35N3O3.C28H35N3O5.C28H33N3O3.C27H31N3O5/c36-24-8-7-20-13-29-27-12-23-11-25(31(38)35-17-21-3-1-2-4-22(21)18-35)30(37)33-28(23)15-32(27,26(20)14-24)9-10-34(29)16-19-5-6-19;33-21-7-6-19-14-26-24-13-20-12-22(28(35)31-9-2-1-3-10-31)27(34)30-25(20)16-29(24,23(19)15-21)8-11-32(26)17-18-4-5-18;1-15(2)9-22(16(3)32)29-25(34)20-10-18-13-28(36)24-11-17-5-6-19(33)12-21(17)27(28,7-8-31(24)4)14-23(18)30-26(20)35;32-20-6-5-18-13-25-23-12-19-11-21(27(34)30-8-1-2-9-30)26(33)29-24(19)15-28(23,22(18)14-20)7-10-31(25)16-17-3-4-17;1-15(31)22-4-3-8-30(22)25(34)19-10-17-13-27(35)23-11-16-5-6-18(32)12-20(16)26(27,7-9-29(23)2)14-21(17)28-24(19)33/h1-4,7-8,11,14,19,27,29,36H,5-6,9-10,12-13,15-18H2,(H,33,37);6-7,12,15,18,24,26,33H,1-5,8-11,13-14,16-17H2,(H,30,34);5-6,10,12,15,22,24,33,36H,7-9,11,13-14H2,1-4H3,(H,29,34)(H,30,35);5-6,11,14,17,23,25,32H,1-4,7-10,12-13,15-16H2,(H,29,33);5-6,10,12,22-23,32,35H,3-4,7-9,11,13-14H2,1-2H3,(H,28,33)/t27-,29+,32+;24-,26+,29+;22-,24+,27+,28+;23-,25+,28+;22-,23+,26+,27+/m00000/s1.
What are the key properties of (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide?
(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide has a molecular weight of 2412.01 g/mol, XLogP of 13.48, 16 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide is sourced from PubChem (CID 159899217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).