(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C72H114N12O13 — CID 153487256

About (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 153487256) has the molecular formula C72H114N12O13 and a molecular weight of 1355.77 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 153487256
• Molecular Formula: C72H114N12O13
• Molecular Weight: 1355.77 g/mol
• Exact Mass: 1354.86
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(CCc2ccccc2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C72H114N12O13/c1-19-54-63(88)76-61(49(12)85)72(97)84(37-34-50-30-24-21-25-31-50)43-60(87)77(13)56(39-45(5)6)65(90)74-53(69(94)83-35-28-23-29-36-83)42-59(86)82(18)62(47(9)10)66(91)75-52(38-44(3)4)68(93)79(15)55(20-2)70(95)80(16)57(41-51-32-26-22-27-33-51)64(89)73-48(11)67(92)81(17)58(40-46(7)8)71(96)78(54)14/h21-22,24-27,30-33,44-49,52-58,61-62,85H,19-20,23,28-29,34-43H2,1-18H3,(H,73,89)(H,74,90)(H,75,91)(H,76,88)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1
• InChIKey: AVKDCZIZGHYPPW-KWIJXMODSA-N
• XLogP: 3.63
• TPSA: 299.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1355.77
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 153487256) is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(CCc2ccccc2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is AVKDCZIZGHYPPW-KWIJXMODSA-N. The full InChI is InChI=1S/C72H114N12O13/c1-19-54-63(88)76-61(49(12)85)72(97)84(37-34-50-30-24-21-25-31-50)43-60(87)77(13)56(39-45(5)6)65(90)74-53(69(94)83-35-28-23-29-36-83)42-59(86)82(18)62(47(9)10)66(91)75-52(38-44(3)4)68(93)79(15)55(20-2)70(95)80(16)57(41-51-32-26-22-27-33-51)64(89)73-48(11)67(92)81(17)58(40-46(7)8)71(96)78(54)14/h21-22,24-27,30-33,44-49,52-58,61-62,85H,19-20,23,28-29,34-43H2,1-18H3,(H,73,89)(H,74,90)(H,75,91)(H,76,88)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1355.77 g/mol, XLogP of 3.63, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 153487256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).