(4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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

C62H67N15O3 — CID 135013747

About (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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 135013747) has the molecular formula C62H67N15O3 and a molecular weight of 1070.32 g/mol. Its IUPAC name is (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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: 135013747
• Molecular Formula: C62H67N15O3
• Molecular Weight: 1070.32 g/mol
• Exact Mass: 1069.56
• IUPAC Name: (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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
• SMILES: Cc1ccc(-c2ccc(Cn3cc4nc3[C@H](C(C)C)NC(=O)c3nc(n(Cc5ccc(-c6ccc(C)cn6)nc5)c3C)[C@H](C(C)C)NC(=O)c3nc(n(Cc5ccc(-c6ccc(C)cn6)nc5)c3C)[C@H](C(C)C)NC4=O)cn2)nc1
• InChI: InChI=1S/C62H67N15O3/c1-34(2)52-57-69-51(33-75(57)30-42-15-21-48(66-27-42)45-18-12-37(7)24-63-45)60(78)72-53(35(3)4)58-70-56(41(11)76(58)31-43-16-22-49(67-28-43)46-19-13-38(8)25-64-46)62(80)74-54(36(5)6)59-71-55(61(79)73-52)40(10)77(59)32-44-17-23-50(68-29-44)47-20-14-39(9)26-65-47/h12-29,33-36,52-54H,30-32H2,1-11H3,(H,72,78)(H,73,79)(H,74,80)/t52-,53-,54-/m0/s1
• InChIKey: RDDKXAIRKLSTSI-LKDKIUHVSA-N
• XLogP: 10.03
• TPSA: 218.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.32
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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 135013747) is (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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(Cn3cc4nc3[C@H](C(C)C)NC(=O)c3nc(n(Cc5ccc(-c6ccc(C)cn6)nc5)c3C)[C@H](C(C)C)NC(=O)c3nc(n(Cc5ccc(-c6ccc(C)cn6)nc5)c3C)[C@H](C(C)C)NC4=O)cn2)nc1.

What is the InChIKey of (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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 RDDKXAIRKLSTSI-LKDKIUHVSA-N. The full InChI is InChI=1S/C62H67N15O3/c1-34(2)52-57-69-51(33-75(57)30-42-15-21-48(66-27-42)45-18-12-37(7)24-63-45)60(78)72-53(35(3)4)58-70-56(41(11)76(58)31-43-16-22-49(67-28-43)46-19-13-38(8)25-64-46)62(80)74-54(36(5)6)59-71-55(61(79)73-52)40(10)77(59)32-44-17-23-50(68-29-44)47-20-14-39(9)26-65-47/h12-29,33-36,52-54H,30-32H2,1-11H3,(H,72,78)(H,73,79)(H,74,80)/t52-,53-,54-/m0/s1.

What are the key properties of (4S,11S,18S)-7,14-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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 1070.32 g/mol, XLogP of 10.03, 12 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-dimethyl-6,13,20-tris[[6-(5-methyl-2-pyridinyl)-3-pyridinyl]methyl]-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 135013747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).