(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

C60H63N15O3 — CID 101360851

IUPAC(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESCc1ccc(-c2ccc(-n3c4nc(c3C)C(=O)N[C@@H](C(C)C)c3nc(c(C)n3-c3ccc(-c5ccc(C)cn5)nc3)C(=O)N[C@@H](C(C)C)c3nc(c(C)n3-c3ccc(-c5ccc(C)cn5)nc3)C(=O)N[C@H]4C(C)C)cn2)nc1
InChIInChI=1S/C60H63N15O3/c1-31(2)49-55-67-53(37(10)73(55)40-16-22-46(64-28-40)43-19-13-34(7)25-61-43)59(77)71-51(33(5)6)57-69-54(39(12)75(57)42-18-24-48(66-30-42)45-21-15-36(9)27-63-45)60(78)72-50(32(3)4)56-68-52(58(76)70-49)38(11)74(56)41-17-23-47(65-29-41)44-20-14-35(8)26-62-44/h13-33,49-51H,1-12H3,(H,70,76)(H,71,77)(H,72,78)/t49-,50-,51-/m0/s1
InChIKeyPQMVLTLPWMPCGE-HTZDTEJJSA-N
MW1042.27 g/mol
LogP10.16
Rot. Bonds9

About (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (PubChem CID 101360851) has the molecular formula C60H63N15O3 and a molecular weight of 1042.27 g/mol. Its IUPAC name is (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.

Molecular Properties

Compound Name(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
PubChem CID101360851
Molecular FormulaC60H63N15O3
Molecular Weight1042.27 g/mol
Exact Mass1041.52
IUPAC Name(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESCc1ccc(-c2ccc(-n3c4nc(c3C)C(=O)N[C@@H](C(C)C)c3nc(c(C)n3-c3ccc(-c5ccc(C)cn5)nc3)C(=O)N[C@@H](C(C)C)c3nc(c(C)n3-c3ccc(-c5ccc(C)cn5)nc3)C(=O)N[C@H]4C(C)C)cn2)nc1
InChIInChI=1S/C60H63N15O3/c1-31(2)49-55-67-53(37(10)73(55)40-16-22-46(64-28-40)43-19-13-34(7)25-61-43)59(77)71-51(33(5)6)57-69-54(39(12)75(57)42-18-24-48(66-30-42)45-21-15-36(9)27-63-45)60(78)72-50(32(3)4)56-68-52(58(76)70-49)38(11)74(56)41-17-23-47(65-29-41)44-20-14-35(8)26-62-44/h13-33,49-51H,1-12H3,(H,70,76)(H,71,77)(H,72,78)/t49-,50-,51-/m0/s1
InChIKeyPQMVLTLPWMPCGE-HTZDTEJJSA-N
XLogP10.16
TPSA218.10 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.27
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The IUPAC name of (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (CID 101360851) is (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.
What is the SMILES notation for (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The canonical SMILES for (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is Cc1ccc(-c2ccc(-n3c4nc(c3C)C(=O)N[C@@H](C(C)C)c3nc(c(C)n3-c3ccc(-c5ccc(C)cn5)nc3)C(=O)N[C@@H](C(C)C)c3nc(c(C)n3-c3ccc(-c5ccc(C)cn5)nc3)C(=O)N[C@H]4C(C)C)cn2)nc1.
What is the InChIKey of (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The InChIKey is PQMVLTLPWMPCGE-HTZDTEJJSA-N. The full InChI is InChI=1S/C60H63N15O3/c1-31(2)49-55-67-53(37(10)73(55)40-16-22-46(64-28-40)43-19-13-34(7)25-61-43)59(77)71-51(33(5)6)57-69-54(39(12)75(57)42-18-24-48(66-30-42)45-21-15-36(9)27-63-45)60(78)72-50(32(3)4)56-68-52(58(76)70-49)38(11)74(56)41-17-23-47(65-29-41)44-20-14-35(8)26-62-44/h13-33,49-51H,1-12H3,(H,70,76)(H,71,77)(H,72,78)/t49-,50-,51-/m0/s1.
What are the key properties of (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
(4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione has a molecular weight of 1042.27 g/mol, XLogP of 10.16, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,18S)-7,14,21-trimethyl-6,13,20-tris[6-(5-methyl-2-pyridinyl)-3-pyridinyl]-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is sourced from PubChem (CID 101360851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).