(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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

C72H112F2N12O14 — CID 153487168

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 153487168) has the molecular formula C72H112F2N12O14 and a molecular weight of 1407.75 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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: 153487168
• Molecular Formula: C72H112F2N12O14
• Molecular Weight: 1407.75 g/mol
• Exact Mass: 1406.84
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(OC(F)F)cc2)NC(=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)C1=O
• InChI: InChI=1S/C72H112F2N12O14/c1-19-46(10)60-71(99)84(17)55(36-44(6)7)65(93)78-61(47(11)87)70(98)80(13)41-59(90)82(15)56(38-48-26-22-20-23-27-48)69(97)83(16)54(35-43(4)5)63(91)75-51(37-49-28-30-50(31-29-49)100-72(73)74)67(95)85(18)62(45(8)9)66(94)76-52(68(96)86-32-24-21-25-33-86)39-57(88)79(12)40-58(89)81(14)53(34-42(2)3)64(92)77-60/h20,22-23,26-31,42-47,51-56,60-62,72,87H,19,21,24-25,32-41H2,1-18H3,(H,75,91)(H,76,94)(H,77,92)(H,78,93)/t46-,47+,51-,52-,53-,54-,55-,56-,60-,61-,62-/m0/s1
• InChIKey: KJVZIZSLLYKGQZ-PKSFEOJQSA-N
• XLogP: 3.70
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1407.75
LogP ≤ 5	3.70
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,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 153487168) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(OC(F)F)cc2)NC(=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)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 KJVZIZSLLYKGQZ-PKSFEOJQSA-N. The full InChI is InChI=1S/C72H112F2N12O14/c1-19-46(10)60-71(99)84(17)55(36-44(6)7)65(93)78-61(47(11)87)70(98)80(13)41-59(90)82(15)56(38-48-26-22-20-23-27-48)69(97)83(16)54(35-43(4)5)63(91)75-51(37-49-28-30-50(31-29-49)100-72(73)74)67(95)85(18)62(45(8)9)66(94)76-52(68(96)86-32-24-21-25-33-86)39-57(88)79(12)40-58(89)81(14)53(34-42(2)3)64(92)77-60/h20,22-23,26-31,42-47,51-56,60-62,72,87H,19,21,24-25,32-41H2,1-18H3,(H,75,91)(H,76,94)(H,77,92)(H,78,93)/t46-,47+,51-,52-,53-,54-,55-,56-,60-,61-,62-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 1407.75 g/mol, XLogP of 3.70, 17 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,34S)-12-benzyl-24-[(2S)-butan-2-yl]-6-[[4-(difluoromethoxy)phenyl]methyl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-9,21,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-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 153487168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).