(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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

C77H116FN13O15 — CID 153487211

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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 153487211) has the molecular formula C77H116FN13O15 and a molecular weight of 1482.85 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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: 153487211
• Molecular Formula: C77H116FN13O15
• Molecular Weight: 1482.85 g/mol
• Exact Mass: 1481.87
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COCc2cncc(F)c2)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/C77H116FN13O15/c1-46(2)34-58-67(95)82-57(45-106-77(10,11)12)72(100)89(17)61(38-52-30-24-20-25-31-52)74(102)90(18)66(49(7)8)70(98)80-55(73(101)91-32-26-21-27-33-91)39-62(93)83-64(48(5)6)76(104)88(16)60(37-51-28-22-19-23-29-51)68(96)81-56(44-105-43-53-36-54(78)41-79-40-53)71(99)87(15)59(35-47(3)4)69(97)84-65(50(9)92)75(103)85(13)42-63(94)86(58)14/h19-20,22-25,28-31,36,40-41,46-50,55-61,64-66,92H,21,26-27,32-35,37-39,42-45H2,1-18H3,(H,80,98)(H,81,96)(H,82,95)(H,83,93)(H,84,97)/t50-,55+,56+,57+,58+,59+,60+,61+,64-,65+,66+/m1/s1
• InChIKey: JURSKLVUENPRKE-MYNZXKBOSA-N
• XLogP: 3.26
• TPSA: 339.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.85
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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 153487211) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COCc2cncc(F)c2)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,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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 JURSKLVUENPRKE-MYNZXKBOSA-N. The full InChI is InChI=1S/C77H116FN13O15/c1-46(2)34-58-67(95)82-57(45-106-77(10,11)12)72(100)89(17)61(38-52-30-24-20-25-31-52)74(102)90(18)66(49(7)8)70(98)80-55(73(101)91-32-26-21-27-33-91)39-62(93)83-64(48(5)6)76(104)88(16)60(37-51-28-22-19-23-29-51)68(96)81-56(44-105-43-53-36-54(78)41-79-40-53)71(99)87(15)59(35-47(3)4)69(97)84-65(50(9)92)75(103)85(13)42-63(94)86(58)14/h19-20,22-25,28-31,36,40-41,46-50,55-61,64-66,92H,21,26-27,32-35,37-39,42-45H2,1-18H3,(H,80,98)(H,81,96)(H,82,95)(H,83,93)(H,84,97)/t50-,55+,56+,57+,58+,59+,60+,61+,64-,65+,66+/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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 1482.85 g/mol, XLogP of 3.26, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-24-[(5-fluoro-3-pyridinyl)methoxymethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28-hexamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-di(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 153487211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).