(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone

C72H115FN12O14 — CID 166795965

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone

(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone (PubChem CID 166795965) has the molecular formula C72H115FN12O14 and a molecular weight of 1391.78 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone
• PubChem CID: 166795965
• Molecular Formula: C72H115FN12O14
• Molecular Weight: 1391.78 g/mol
• Exact Mass: 1390.86
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone
• 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@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(O)[C@H](Cc2ccc(O)c(F)c2)NC(=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/C72H115FN12O14/c1-42(2)31-51-68(95)82(16)55(33-44(5)6)65(92)76-53(70(97)85-29-23-20-24-30-85)39-60(88)78(12)40-61(89)80(14)54(32-43(3)4)64(91)75-52(37-49-27-28-59(87)50(73)36-49)69(96)83(17)57(35-46(9)10)67(94)77-63(47(11)86)72(99)79(13)41-62(90)81(15)58(38-48-25-21-19-22-26-48)71(98)84(18)56(34-45(7)8)66(93)74-51/h19,21-22,25-28,36,42-47,51-58,63,69,86-87,96H,20,23-24,29-35,37-41H2,1-18H3,(H,74,93)(H,75,91)(H,76,92)(H,77,94)/t47-,51+,52+,53+,54+,55+,56+,57+,58+,63+,69?/m1/s1
• InChIKey: YJPCBEKPBIYKPW-OVHXAPEHSA-N
• XLogP: 3.13
• TPSA: 322.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.78
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone (CID 166795965) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone.

What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone 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@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(O)[C@H](Cc2ccc(O)c(F)c2)NC(=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]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone?

The InChIKey is YJPCBEKPBIYKPW-OVHXAPEHSA-N. The full InChI is InChI=1S/C72H115FN12O14/c1-42(2)31-51-68(95)82(16)55(33-44(5)6)65(92)76-53(70(97)85-29-23-20-24-30-85)39-60(88)78(12)40-61(89)80(14)54(32-43(3)4)64(91)75-52(37-49-27-28-59(87)50(73)36-49)69(96)83(17)57(35-46(9)10)67(94)77-63(47(11)86)72(99)79(13)41-62(90)81(15)58(38-48-25-21-19-22-26-48)71(98)84(18)56(34-45(7)8)66(93)74-51/h19,21-22,25-28,36,42-47,51-58,63,69,86-87,96H,20,23-24,29-35,37-41H2,1-18H3,(H,74,93)(H,75,91)(H,76,92)(H,77,94)/t47-,51+,52+,53+,54+,55+,56+,57+,58+,63+,69?/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone?

(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(3-fluoro-4-hydroxyphenyl)methyl]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone has a molecular weight of 1391.78 g/mol, XLogP of 3.13, 16 rotatable bonds, 7 hydrogen bond donors, and 15 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]-23-hydroxy-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-3,6,9,21,27-pentakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,26,29,32-decone is sourced from PubChem (CID 166795965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).