(3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C73H116N12O14 — CID 153487227

About (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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 153487227) has the molecular formula C73H116N12O14 and a molecular weight of 1385.80 g/mol. Its IUPAC name is (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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: 153487227
• Molecular Formula: C73H116N12O14
• Molecular Weight: 1385.80 g/mol
• Exact Mass: 1384.87
• IUPAC Name: (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(CCc2ccccc2)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC)N(C)C1=O
• InChI: InChI=1S/C73H116N12O14/c1-19-48(8)62-71(97)82(17)55(21-3)65(91)77-63(49(9)86)72(98)85(38-35-50-31-25-22-26-32-50)44-61(89)80(15)58(41-51-33-27-23-28-34-51)70(96)81(16)54(20-2)64(90)75-53(45-99-73(10,11)12)68(94)83(18)57(40-47(6)7)66(92)74-52(69(95)84-36-29-24-30-37-84)42-59(87)78(13)43-60(88)79(14)56(39-46(4)5)67(93)76-62/h22-23,25-28,31-34,46-49,52-58,62-63,86H,19-21,24,29-30,35-45H2,1-18H3,(H,74,92)(H,75,90)(H,76,93)(H,77,91)/t48-,49+,52-,53+,54-,55-,56-,57-,58-,62-,63-/m0/s1
• InChIKey: IHYYIENTKXKNIL-ASZORLHMSA-N
• XLogP: 3.40
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1385.80
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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 153487227) is (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(CCc2ccccc2)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC)N(C)C1=O.

What is the InChIKey of (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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 IHYYIENTKXKNIL-ASZORLHMSA-N. The full InChI is InChI=1S/C73H116N12O14/c1-19-48(8)62-71(97)82(17)55(21-3)65(91)77-63(49(9)86)72(98)85(38-35-50-31-25-22-26-32-50)44-61(89)80(15)58(41-51-33-27-23-28-34-51)70(96)81(16)54(20-2)64(90)75-53(45-99-73(10,11)12)68(94)83(18)57(40-47(6)7)66(92)74-52(69(95)84-36-29-24-30-37-84)42-59(87)78(13)43-60(88)79(14)56(39-46(4)5)67(93)76-62/h22-23,25-28,31-34,46-49,52-58,62-63,86H,19-21,24,29-30,35-45H2,1-18H3,(H,74,92)(H,75,90)(H,76,93)(H,77,91)/t48-,49+,52-,53+,54-,55-,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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 1385.80 g/mol, XLogP of 3.40, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-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 153487227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).