(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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

C74H117FN12O13 — CID 147172798

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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 147172798) has the molecular formula C74H117FN12O13 and a molecular weight of 1401.82 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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: 147172798
• Molecular Formula: C74H117FN12O13
• Molecular Weight: 1401.82 g/mol
• Exact Mass: 1400.88
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)c(F)c2)N(C)C(=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)C1=O
• InChI: InChI=1S/C74H117FN12O13/c1-44(2)33-53-69(95)83(17)55(34-45(3)4)66(92)77-54(70(96)87-31-25-22-26-32-87)41-62(89)79(13)42-63(90)81(15)58(37-48(9)10)71(97)86(20)60(40-51-29-30-61(88)52(75)38-51)73(99)85(19)57(36-47(7)8)68(94)78-65(49(11)12)74(100)80(14)43-64(91)82(16)59(39-50-27-23-21-24-28-50)72(98)84(18)56(35-46(5)6)67(93)76-53/h21,23-24,27-30,38,44-49,53-60,65,88H,22,25-26,31-37,39-43H2,1-20H3,(H,76,93)(H,77,92)(H,78,94)/t53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
• InChIKey: BYAWGJJMQHWBQK-VIYVNYEGSA-N
• XLogP: 4.95
• TPSA: 290.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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 147172798) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(O)c(F)c2)N(C)C(=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)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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 BYAWGJJMQHWBQK-VIYVNYEGSA-N. The full InChI is InChI=1S/C74H117FN12O13/c1-44(2)33-53-69(95)83(17)55(34-45(3)4)66(92)77-54(70(96)87-31-25-22-26-32-87)41-62(89)79(13)42-63(90)81(15)58(37-48(9)10)71(97)86(20)60(40-51-29-30-61(88)52(75)38-51)73(99)85(19)57(36-47(7)8)68(94)78-65(49(11)12)74(100)80(14)43-64(91)82(16)59(39-50-27-23-21-24-28-50)72(98)84(18)56(35-46(5)6)67(93)76-53/h21,23-24,27-30,38,44-49,53-60,65,88H,22,25-26,31-37,39-43H2,1-20H3,(H,76,93)(H,77,92)(H,78,94)/t53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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 1401.82 g/mol, XLogP of 4.95, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-4,10,13,16,22,25,28,31-octamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-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 147172798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).