(3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone

C75H120N12O14 — CID 122467123

About (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone

(3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone (PubChem CID 122467123) has the molecular formula C75H120N12O14 and a molecular weight of 1413.85 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
• PubChem CID: 122467123
• Molecular Formula: C75H120N12O14
• Molecular Weight: 1413.85 g/mol
• Exact Mass: 1412.90
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
• SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C75H120N12O14/c1-21-49(8)64-68(94)79-63(51(10)88)74(100)81(15)50(9)69(95)83(17)58(41-48(6)7)66(92)77-55(72(98)87-36-29-24-30-37-87)44-62(90)80(14)38-35-61(89)82(16)57(40-47(4)5)65(91)76-54(39-46(2)3)70(96)84(18)59(42-52-31-25-22-26-32-52)67(93)78-56(45-101-75(11,12)13)71(97)85(19)60(73(99)86(64)20)43-53-33-27-23-28-34-53/h22-23,25-28,31-34,46-51,54-60,63-64,88H,21,24,29-30,35-45H2,1-20H3,(H,76,91)(H,77,92)(H,78,93)(H,79,94)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60?,63-,64-/m0/s1
• InChIKey: KLAVGOUDACWVGF-VMAAFQEVSA-N
• XLogP: 4.04
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.85
LogP ≤ 5	4.04
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,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone (CID 122467123) is (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone is CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

The InChIKey is KLAVGOUDACWVGF-VMAAFQEVSA-N. The full InChI is InChI=1S/C75H120N12O14/c1-21-49(8)64-68(94)79-63(51(10)88)74(100)81(15)50(9)69(95)83(17)58(41-48(6)7)66(92)77-55(72(98)87-36-29-24-30-37-87)44-62(90)80(14)38-35-61(89)82(16)57(40-47(4)5)65(91)76-54(39-46(2)3)70(96)84(18)59(42-52-31-25-22-26-32-52)67(93)78-56(45-101-75(11,12)13)71(97)85(19)60(73(99)86(64)20)43-53-33-27-23-28-34-53/h22-23,25-28,31-34,46-51,54-60,63-64,88H,21,24,29-30,35-45H2,1-20H3,(H,76,91)(H,77,92)(H,78,93)(H,79,94)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60?,63-,64-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone?

(3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone has a molecular weight of 1413.85 g/mol, XLogP of 4.04, 16 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,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone is sourced from PubChem (CID 122467123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).