(3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone

C78H122N12O15 — CID 153486987

About (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone

(3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone (PubChem CID 153486987) has the molecular formula C78H122N12O15 and a molecular weight of 1467.90 g/mol. Its IUPAC name is (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone
• PubChem CID: 153486987
• Molecular Formula: C78H122N12O15
• Molecular Weight: 1467.90 g/mol
• Exact Mass: 1466.92
• IUPAC Name: (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone
• SMILES: CCO[C@@H]1C[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N3CCCCC3)CC(=O)N[C@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2C1
• InChI: InChI=1S/C78H122N12O15/c1-18-104-54-43-64-75(101)85(15)61(39-49(6)7)70(96)83-66(51(10)91)77(103)86(16)62(42-53-31-24-20-25-32-53)69(95)80-56(41-52-29-22-19-23-30-52)71(97)84(14)60(38-48(4)5)68(94)81-57(73(99)88-34-26-21-27-35-88)44-65(92)79-55(37-47(2)3)74(100)89-36-28-33-59(89)67(93)82-58(46-105-78(11,12)13)72(98)87(17)63(40-50(8)9)76(102)90(64)45-54/h19-20,22-25,29-32,47-51,54-64,66,91H,18,21,26-28,33-46H2,1-17H3,(H,79,92)(H,80,95)(H,81,94)(H,82,93)(H,83,96)/t51-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,66+/m1/s1
• InChIKey: PXAGGPQUXXYXTI-WTONDBRLSA-N
• XLogP: 4.00
• TPSA: 326.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.90
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone?

The IUPAC name of (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone (CID 153486987) is (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone.

What is the SMILES notation for (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone?

The canonical SMILES for (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone is CCO[C@@H]1C[C@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N3CCCCC3)CC(=O)N[C@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2C1.

What is the InChIKey of (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone?

The InChIKey is PXAGGPQUXXYXTI-WTONDBRLSA-N. The full InChI is InChI=1S/C78H122N12O15/c1-18-104-54-43-64-75(101)85(15)61(39-49(6)7)70(96)83-66(51(10)91)77(103)86(16)62(42-53-31-24-20-25-32-53)69(95)80-56(41-52-29-22-19-23-30-52)71(97)84(14)60(38-48(4)5)68(94)81-57(73(99)88-34-26-21-27-35-88)44-65(92)79-55(37-47(2)3)74(100)89-36-28-33-59(89)67(93)82-58(46-105-78(11,12)13)72(98)87(17)63(40-50(8)9)76(102)90(64)45-54/h19-20,22-25,29-32,47-51,54-64,66,91H,18,21,26-28,33-46H2,1-17H3,(H,79,92)(H,80,95)(H,81,94)(H,82,93)(H,83,96)/t51-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,66+/m1/s1.

What are the key properties of (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone?

(3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone has a molecular weight of 1467.90 g/mol, XLogP of 4.00, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,19S,22S,25S,28S,31S,34S,37S,39R)-25,28-dibenzyl-39-ethoxy-31-[(1R)-1-hydroxyethyl]-4,23,29,35-tetramethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,15,22,34-tetrakis(2-methylpropyl)-19-(piperidine-1-carbonyl)-1,4,7,13,16,20,23,26,29,32,35-undecazatricyclo[35.3.0.09,13]tetracontane-2,5,8,14,17,21,24,27,30,33,36-undecone is sourced from PubChem (CID 153486987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).