(19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone

C69H107ClN12O14 — CID 146562579

About (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone

(19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone (PubChem CID 146562579) has the molecular formula C69H107ClN12O14 and a molecular weight of 1364.14 g/mol. Its IUPAC name is (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone.

Molecular Properties

• Compound Name: (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone
• PubChem CID: 146562579
• Molecular Formula: C69H107ClN12O14
• Molecular Weight: 1364.14 g/mol
• Exact Mass: 1362.77
• IUPAC Name: (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone
• SMILES: CC[C@H](C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)N(C)C(=O)[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)C(COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)N(C)C(=O)C([C@@H](C)O)NC(=O)C(CC(C)C)N(C)C1=O
• InChI: InChI=1S/C69H107ClN12O14/c1-20-43(8)53-63(90)76(14)50(36-41(4)5)58(85)73-54(44(9)83)64(91)80(18)68(95)78(16)52(38-46-29-31-47(70)32-30-46)62(89)75(13)49(35-40(2)3)57(84)71-48(39-96-69(10,11)12)61(88)79(17)56(42(6)7)60(87)74-55(66(93)82-33-25-22-26-34-82)65(92)81(19)67(94)77(15)51(59(86)72-53)37-45-27-23-21-24-28-45/h21,23-24,27-32,40-44,48-56,83H,20,22,25-26,33-39H2,1-19H3,(H,71,84)(H,72,86)(H,73,85)(H,74,87)/t43-,44+,48?,49-,50?,51?,52-,53?,54?,55-,56-/m0/s1
• InChIKey: VAQKSQIWORYBHM-GQIYOJHISA-N
• XLogP: 4.32
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.14
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone?

The IUPAC name of (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone (CID 146562579) is (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone.

What is the SMILES notation for (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone?

The canonical SMILES for (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone is CC[C@H](C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)N(C)C(=O)[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)C(COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)N(C)C(=O)C([C@@H](C)O)NC(=O)C(CC(C)C)N(C)C1=O.

What is the InChIKey of (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone?

The InChIKey is VAQKSQIWORYBHM-GQIYOJHISA-N. The full InChI is InChI=1S/C69H107ClN12O14/c1-20-43(8)53-63(90)76(14)50(36-41(4)5)58(85)73-54(44(9)83)64(91)80(18)68(95)78(16)52(38-46-29-31-47(70)32-30-46)62(89)75(13)49(35-40(2)3)57(84)71-48(39-96-69(10,11)12)61(88)79(17)56(42(6)7)60(87)74-55(66(93)82-33-25-22-26-34-82)65(92)81(19)67(94)77(15)51(59(86)72-53)37-45-27-23-21-24-28-45/h21,23-24,27-32,40-44,48-56,83H,20,22,25-26,33-39H2,1-19H3,(H,71,84)(H,72,86)(H,73,85)(H,74,87)/t43-,44+,48?,49-,50?,51?,52-,53?,54?,55-,56-/m0/s1.

What are the key properties of (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone?

(19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone has a molecular weight of 1364.14 g/mol, XLogP of 4.32, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22S,28S,31S)-14-benzyl-11-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-1,3,9,15,17,23,29-heptamethyl-25-[(2-methylpropan-2-yl)oxymethyl]-8,28-bis(2-methylpropyl)-19-(piperidine-1-carbonyl)-22-propan-2-yl-1,3,6,9,12,15,17,20,23,26,29-undecazacyclohentriacontane-2,4,7,10,13,16,18,21,24,27,30-undecone is sourced from PubChem (CID 146562579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).