(1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one

C120H124BrF3N20O13 — CID 161143679

IUPAC(1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.COC1CCC(=O)CC[C@@]23C[C@@H](C(=O)Cc4cccc(C)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)CCCC1C)[C@@H]2C3
InChIInChI=1S/C41H48N6O5.C40H38F3N7O4.C39H38BrN7O4/c1-24-8-6-10-28-16-29(30-21-42-27(4)43-22-30)17-33-39(26(3)48)45-46(40(28)33)23-38(51)47-34(35(50)18-31-11-7-9-25(2)44-31)19-41(20-37(41)47)15-14-32(49)12-13-36(24)52-5;1-22-11-12-33(40(41,42)43)47-30(22)15-32(52)31-16-39-17-34(39)50(31)36(53)20-49-38-25(7-4-5-8-28-9-6-10-35(46-28)54-21-39)13-26(27-18-44-24(3)45-19-27)14-29(38)37(48-49)23(2)51;1-22-11-12-34(40)44-30(22)15-32(49)31-16-39-17-33(39)47(31)36(50)20-46-38-25(7-4-5-8-28-9-6-10-35(43-28)51-21-39)13-26(27-18-41-24(3)42-19-27)14-29(38)37(45-46)23(2)48/h7,9,11,16-17,21-22,24,34,36-37H,6,8,10,12-15,18-20,23H2,1-5H3;6,9-14,18-19,31,34H,4-5,7-8,15-17,20-21H2,1-3H3;6,9-14,18-19,31,33H,4-5,7-8,15-17,20-21H2,1-3H3/t24?,34-,36?,37+,41-;31-,34+,39-;31-,33+,39-/m000/s1
InChIKeyUNTUKBIHENPEDA-DXCMBRMRSA-N
MW2191.34 g/mol
LogP18.24
Rot. Bonds16

About (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one

(1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one (PubChem CID 161143679) has the molecular formula C120H124BrF3N20O13 and a molecular weight of 2191.34 g/mol. Its IUPAC name is (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one.

Molecular Properties

Compound Name(1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one
PubChem CID161143679
Molecular FormulaC120H124BrF3N20O13
Molecular Weight2191.34 g/mol
Exact Mass2188.88
IUPAC Name(1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.COC1CCC(=O)CC[C@@]23C[C@@H](C(=O)Cc4cccc(C)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)CCCC1C)[C@@H]2C3
InChIInChI=1S/C41H48N6O5.C40H38F3N7O4.C39H38BrN7O4/c1-24-8-6-10-28-16-29(30-21-42-27(4)43-22-30)17-33-39(26(3)48)45-46(40(28)33)23-38(51)47-34(35(50)18-31-11-7-9-25(2)44-31)19-41(20-37(41)47)15-14-32(49)12-13-36(24)52-5;1-22-11-12-33(40(41,42)43)47-30(22)15-32(52)31-16-39-17-34(39)50(31)36(53)20-49-38-25(7-4-5-8-28-9-6-10-35(46-28)54-21-39)13-26(27-18-44-24(3)45-19-27)14-29(38)37(48-49)23(2)51;1-22-11-12-34(40)44-30(22)15-32(49)31-16-39-17-33(39)47(31)36(50)20-46-38-25(7-4-5-8-28-9-6-10-35(43-28)51-21-39)13-26(27-18-41-24(3)42-19-27)14-29(38)37(45-46)23(2)48/h7,9,11,16-17,21-22,24,34,36-37H,6,8,10,12-15,18-20,23H2,1-5H3;6,9-14,18-19,31,34H,4-5,7-8,15-17,20-21H2,1-3H3;6,9-14,18-19,31,33H,4-5,7-8,15-17,20-21H2,1-3H3/t24?,34-,36?,37+,41-;31-,34+,39-;31-,33+,39-/m000/s1
InChIKeyUNTUKBIHENPEDA-DXCMBRMRSA-N
XLogP18.24
TPSA403.36 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002191.34
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one with MolForge

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Related Compounds

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(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide
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CID 157178948
(1R,3S,5R)-2-[2-[3-acetyl-2-fluoro-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-2-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-2-[2-(3-acetyl-5-pyridin-4-ylindazol-1-yl)acetyl]-N-(3,6-dimethyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 157207012
(1R,22R,25R)-16-acetyl-25-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]ethyl]-13-(2-methylpyrimidin-5-yl)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione;(1R,22R,25S)-16-acetyl-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,5,17,18,21-pentazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,21R,24S)-15-acetyl-12-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,19-dioxo-3,5,16,17,20-pentazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraene-24-carboxamide
CID 157322524

Frequently Asked Questions

What is the IUPAC name of (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one?
The IUPAC name of (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one (CID 161143679) is (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one.
What is the SMILES notation for (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one?
The canonical SMILES for (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.COC1CCC(=O)CC[C@@]23C[C@@H](C(=O)Cc4cccc(C)n4)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)CCCC1C)[C@@H]2C3.
What is the InChIKey of (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one?
The InChIKey is UNTUKBIHENPEDA-DXCMBRMRSA-N. The full InChI is InChI=1S/C41H48N6O5.C40H38F3N7O4.C39H38BrN7O4/c1-24-8-6-10-28-16-29(30-21-42-27(4)43-22-30)17-33-39(26(3)48)45-46(40(28)33)23-38(51)47-34(35(50)18-31-11-7-9-25(2)44-31)19-41(20-37(41)47)15-14-32(49)12-13-36(24)52-5;1-22-11-12-33(40(41,42)43)47-30(22)15-32(52)31-16-39-17-34(39)50(31)36(53)20-49-38-25(7-4-5-8-28-9-6-10-35(46-28)54-21-39)13-26(27-18-44-24(3)45-19-27)14-29(38)37(48-49)23(2)51;1-22-11-12-34(40)44-30(22)15-32(49)31-16-39-17-33(39)47(31)36(50)20-46-38-25(7-4-5-8-28-9-6-10-35(43-28)51-21-39)13-26(27-18-41-24(3)42-19-27)14-29(38)37(45-46)23(2)48/h7,9,11,16-17,21-22,24,34,36-37H,6,8,10,12-15,18-20,23H2,1-5H3;6,9-14,18-19,31,34H,4-5,7-8,15-17,20-21H2,1-3H3;6,9-14,18-19,31,33H,4-5,7-8,15-17,20-21H2,1-3H3/t24?,34-,36?,37+,41-;31-,34+,39-;31-,33+,39-/m000/s1.
What are the key properties of (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one?
(1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one has a molecular weight of 2191.34 g/mol, XLogP of 18.24, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,24R,27S)-18-acetyl-27-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-15-(2-methylpyrimidin-5-yl)-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one;(1R,23R,26S)-17-acetyl-7-methoxy-8-methyl-26-[2-(6-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-4,21-dione;(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-27-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaen-22-one is sourced from PubChem (CID 161143679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).