(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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

C72H113FN12O14 — CID 153487113

About (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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 153487113) has the molecular formula C72H113FN12O14 and a molecular weight of 1389.76 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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: 153487113
• Molecular Formula: C72H113FN12O14
• Molecular Weight: 1389.76 g/mol
• Exact Mass: 1388.85
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C72H113FN12O14/c1-41(2)32-53-64(91)75-52(68(95)85-30-24-21-25-31-85)39-59(88)79(14)46(11)63(90)74-51(37-49-28-29-58(87)50(73)36-49)67(94)83(18)56(35-44(7)8)69(96)81(16)54(33-42(3)4)65(92)76-61(45(9)10)72(99)84(19)57(38-48-26-22-20-23-27-48)70(97)82(17)55(34-43(5)6)66(93)77-62(47(12)86)71(98)78(13)40-60(89)80(53)15/h20,22-23,26-29,36,41-47,51-57,61-62,86-87H,21,24-25,30-35,37-40H2,1-19H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)/t46-,47+,51-,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1
• InChIKey: PKZSHTVXLQPCMH-SOPQZSBESA-N
• XLogP: 3.33
• TPSA: 319.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.76
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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 153487113) is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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 PKZSHTVXLQPCMH-SOPQZSBESA-N. The full InChI is InChI=1S/C72H113FN12O14/c1-41(2)32-53-64(91)75-52(68(95)85-30-24-21-25-31-85)39-59(88)79(14)46(11)63(90)74-51(37-49-28-29-58(87)50(73)36-49)67(94)83(18)56(35-44(7)8)69(96)81(16)54(33-42(3)4)65(92)76-61(45(9)10)72(99)84(19)57(38-48-26-22-20-23-27-48)70(97)82(17)55(34-43(5)6)66(93)77-62(47(12)86)71(98)78(13)40-60(89)80(53)15/h20,22-23,26-29,36,41-47,51-57,61-62,86-87H,21,24-25,30-35,37-40H2,1-19H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)/t46-,47+,51-,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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 1389.76 g/mol, XLogP of 3.33, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(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 153487113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).