(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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

C77H116N12O14 — CID 153486941

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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 153486941) has the molecular formula C77H116N12O14 and a molecular weight of 1433.84 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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: 153486941
• Molecular Formula: C77H116N12O14
• Molecular Weight: 1433.84 g/mol
• Exact Mass: 1432.87
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C77H116N12O14/c1-48(2)39-56-71(97)85(15)59(41-50(5)6)69(95)81-66(52(8)90)76(102)82(12)46-65(92)83(13)58(40-49(3)4)67(93)80-57(47-103-77(9,10)11)72(98)86(16)61(43-54-33-25-20-26-34-54)73(99)87(17)62(44-55-35-27-21-28-36-55)74(100)88(18)63(75(101)89-37-29-22-30-38-89)45-64(91)78-51(7)70(96)84(14)60(68(94)79-56)42-53-31-23-19-24-32-53/h19-21,23-28,31-36,48-52,56-63,66,90H,22,29-30,37-47H2,1-18H3,(H,78,91)(H,79,94)(H,80,93)(H,81,95)/t51-,52-,56+,57+,58+,59+,60+,61+,62+,63+,66+/m1/s1
• InChIKey: FBLWDSXKYFUVQU-ZSPZEXPKSA-N
• XLogP: 3.84
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1433.84
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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 153486941) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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 FBLWDSXKYFUVQU-ZSPZEXPKSA-N. The full InChI is InChI=1S/C77H116N12O14/c1-48(2)39-56-71(97)85(15)59(41-50(5)6)69(95)81-66(52(8)90)76(102)82(12)46-65(92)83(13)58(40-49(3)4)67(93)80-57(47-103-77(9,10)11)72(98)86(16)61(43-54-33-25-20-26-34-54)73(99)87(17)62(44-55-35-27-21-28-36-55)74(100)88(18)63(75(101)89-37-29-22-30-38-89)45-64(91)78-51(7)70(96)84(14)60(68(94)79-56)42-53-31-23-19-24-32-53/h19-21,23-28,31-36,48-52,56-63,66,90H,22,29-30,37-47H2,1-18H3,(H,78,91)(H,79,94)(H,80,93)(H,81,95)/t51-,52-,56+,57+,58+,59+,60+,61+,62+,63+,66+/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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 1433.84 g/mol, XLogP of 3.84, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-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 153486941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).