(3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone

C₅₈H₉₆N₁₀O₁₁ — CID 170687274

About (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone

(3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone (PubChem CID 170687274) has the molecular formula C₅₈H₉₆N₁₀O₁₁ and a molecular weight of 1109.46 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone
• PubChem CID: 170687274
• Molecular Formula: C₅₈H₉₆N₁₀O₁₁
• Molecular Weight: 1109.46 g/mol
• Exact Mass: 1108.73
• IUPAC Name: (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)CN(C)C(=O)CCN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C58H96N10O11/c1-16-39(8)50-58(79)67(15)46(31-38(6)7)56(77)66(14)44(29-36(2)3)52(73)59-43(55(76)68-26-21-18-22-27-68)33-49(72)62(10)28-25-48(71)63(11)34-42(32-41-23-19-17-20-24-41)54(75)65(13)45(30-37(4)5)53(74)61-51(40(9)69)57(78)64(12)35-47(70)60-50/h17,19-20,23-24,36-40,42-46,50-51,69H,16,18,21-22,25-35H2,1-15H3,(H,59,73)(H,60,70)(H,61,74)/t39-,40+,42+,43-,44-,45-,46-,50-,51-/m0/s1
• InChIKey: DVQIAVOKDQODKO-SUIUQLCLSA-N
• XLogP: 2.53
• TPSA: 249.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.46
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone?

The IUPAC name of (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone (CID 170687274) is (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone.

What is the SMILES notation for (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone?

The canonical SMILES for (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone is CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)CN(C)C(=O)CCN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone?

The InChIKey is DVQIAVOKDQODKO-SUIUQLCLSA-N. The full InChI is InChI=1S/C58H96N10O11/c1-16-39(8)50-58(79)67(15)46(31-38(6)7)56(77)66(14)44(29-36(2)3)52(73)59-43(55(76)68-26-21-18-22-27-68)33-49(72)62(10)28-25-48(71)63(11)34-42(32-41-23-19-17-20-24-41)54(75)65(13)45(30-37(4)5)53(74)61-51(40(9)69)57(78)64(12)35-47(70)60-50/h17,19-20,23-24,36-40,42-46,50-51,69H,16,18,21-22,25-35H2,1-15H3,(H,59,73)(H,60,70)(H,61,74)/t39-,40+,42+,43-,44-,45-,46-,50-,51-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone?

(3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone has a molecular weight of 1109.46 g/mol, XLogP of 2.53, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21R,30S)-21-benzyl-9-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-4,7,13,19,23,27-hexamethyl-3,6,18-tris(2-methylpropyl)-30-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,23,27-nonazacyclotriacontane-2,5,8,11,14,17,20,24,28-nonone is sourced from PubChem (CID 170687274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170687274 — identifiers, structure, computed properties (public domain)

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