7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C152H156N6O12 — CID 24787964

About 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 24787964) has the molecular formula C152H156N6O12 and a molecular weight of 2258.95 g/mol. Its IUPAC name is 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 24787964
• Molecular Formula: C152H156N6O12
• Molecular Weight: 2258.95 g/mol
• Exact Mass: 2257.18
• IUPAC Name: 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2c(c1)[C@H]1c3cc(N4C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C4=O)c%108)C(=O)N(C(CCCCCCCCC)CCCCCCCCC)C9=O)ccc3[C@H]3c4cc(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(C(CCCCCCCCC)CCCCCCCCC)C%10=O)ccc4[C@@H]2[C@]13C)C5=O
• InChI: InChI=1S/C152H156N6O12/c1-8-14-20-26-32-38-44-50-89(51-45-39-33-27-21-15-9-2)153-140(159)110-74-62-95-101-68-80-116-134-117(81-69-102(128(101)134)96-63-75-111(141(153)160)131(110)125(95)96)147(166)156(146(116)165)92-56-59-107-122(86-92)138-109-61-58-94(158-150(169)120-84-72-105-99-66-78-114-133-115(79-67-100(127(99)133)106-73-85-121(151(158)170)136(120)130(105)106)145(164)155(144(114)163)91(54-48-42-36-30-24-18-12-5)55-49-43-37-31-25-19-13-6)88-124(109)139-123-87-93(57-60-108(123)137(107)152(138,139)7)157-148(167)118-82-70-103-97-64-76-112-132-113(77-65-98(126(97)132)104-71-83-119(149(157)168)135(118)129(103)104)143(162)154(142(112)161)90(52-46-40-34-28-22-16-10-3)53-47-41-35-29-23-17-11-4/h56-91,137-139H,8-55H2,1-7H3/t137-,138-,139-,152-/m0/s1
• InChIKey: BTASYDZKIPWHJM-HERMWDKHSA-N
• XLogP: 38.72
• TPSA: 224.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 54
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.95
LogP ≤ 5	38.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 24787964) is 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCCCC(CCCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2c(c1)[C@H]1c3cc(N4C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C4=O)c%108)C(=O)N(C(CCCCCCCCC)CCCCCCCCC)C9=O)ccc3[C@H]3c4cc(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(C(CCCCCCCCC)CCCCCCCCC)C%10=O)ccc4[C@@H]2[C@]13C)C5=O.

What is the InChIKey of 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is BTASYDZKIPWHJM-HERMWDKHSA-N. The full InChI is InChI=1S/C152H156N6O12/c1-8-14-20-26-32-38-44-50-89(51-45-39-33-27-21-15-9-2)153-140(159)110-74-62-95-101-68-80-116-134-117(81-69-102(128(101)134)96-63-75-111(141(153)160)131(110)125(95)96)147(166)156(146(116)165)92-56-59-107-122(86-92)138-109-61-58-94(158-150(169)120-84-72-105-99-66-78-114-133-115(79-67-100(127(99)133)106-73-85-121(151(158)170)136(120)130(105)106)145(164)155(144(114)163)91(54-48-42-36-30-24-18-12-5)55-49-43-37-31-25-19-13-6)88-124(109)139-123-87-93(57-60-108(123)137(107)152(138,139)7)157-148(167)118-82-70-103-97-64-76-112-132-113(77-65-98(126(97)132)104-71-83-119(149(157)168)135(118)129(103)104)143(162)154(142(112)161)90(52-46-40-34-28-22-16-10-3)53-47-41-35-29-23-17-11-4/h56-91,137-139H,8-55H2,1-7H3/t137-,138-,139-,152-/m0/s1.

What are the key properties of 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 2258.95 g/mol, XLogP of 38.72, 54 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 24787964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).