(3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C66H109N17O12 — CID 89425778

About (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 89425778) has the molecular formula C66H109N17O12 and a molecular weight of 1332.70 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 89425778
• Molecular Formula: C66H109N17O12
• Molecular Weight: 1332.70 g/mol
• Exact Mass: 1331.84
• IUPAC Name: (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(-c4nn[nH]n4)cc3[nH]2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H109N17O12/c1-23-43-63(92)78(17)32-51(84)79(18)46(26-33(2)3)59(88)72-52(37(10)11)66(95)80(19)47(27-34(4)5)58(87)67-40(15)57(86)68-41(16)62(91)81(20)48(28-35(6)7)64(93)82(21)49(29-36(8)9)65(94)83(22)54(38(12)13)61(90)73-53(60(89)71-43)55(85)39(14)30-50-69-44-25-24-42(31-45(44)70-50)56-74-76-77-75-56/h24-25,31,33-41,43,46-49,52-55,85H,23,26-30,32H2,1-22H3,(H,67,87)(H,68,86)(H,69,70)(H,71,89)(H,72,88)(H,73,90)(H,74,75,76,77)/t39-,40+,41-,43+,46+,47+,48+,49+,52+,53+,54+,55-/m1/s1
• InChIKey: ISQIADGNXOQIKC-XJMSDNICSA-N
• XLogP: 2.26
• TPSA: 370.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.70
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 89425778) is (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(-c4nn[nH]n4)cc3[nH]2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is ISQIADGNXOQIKC-XJMSDNICSA-N. The full InChI is InChI=1S/C66H109N17O12/c1-23-43-63(92)78(17)32-51(84)79(18)46(26-33(2)3)59(88)72-52(37(10)11)66(95)80(19)47(27-34(4)5)58(87)67-40(15)57(86)68-41(16)62(91)81(20)48(28-35(6)7)64(93)82(21)49(29-36(8)9)65(94)83(22)54(38(12)13)61(90)73-53(60(89)71-43)55(85)39(14)30-50-69-44-25-24-42(31-45(44)70-50)56-74-76-77-75-56/h24-25,31,33-41,43,46-49,52-55,85H,23,26-30,32H2,1-22H3,(H,67,87)(H,68,86)(H,69,70)(H,71,89)(H,72,88)(H,73,90)(H,74,75,76,77)/t39-,40+,41-,43+,46+,47+,48+,49+,52+,53+,54+,55-/m1/s1.

What are the key properties of (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1332.70 g/mol, XLogP of 2.26, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,18S,21S,27S,30S,33S)-27-ethyl-30-[(1R,2R)-1-hydroxy-2-methyl-3-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]propyl]-1,4,7,9,12,16,22,25-octamethyl-3,6,15,21-tetrakis(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 89425778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).