(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone

C65H101N13O13 — CID 122467739

About (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone

(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone (PubChem CID 122467739) has the molecular formula C65H101N13O13 and a molecular weight of 1272.60 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone
• PubChem CID: 122467739
• Molecular Formula: C65H101N13O13
• Molecular Weight: 1272.60 g/mol
• Exact Mass: 1271.76
• IUPAC Name: (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone
• SMILES: CCC(C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)NC(C)C(=O)NN1C
• InChI: InChI=1S/C65H101N13O13/c1-15-40(8)55-62(88)71-48(31-37(2)3)64(90)75(12)36-52(81)72-54(43(11)79)61(87)69-46(33-44-25-19-16-20-26-44)57(83)67-42(10)63(89)76(13)50(32-38(4)5)59(85)68-47(34-45-27-21-17-22-28-45)58(84)73-53(39(6)7)60(86)70-49(65(91)78-29-23-18-24-30-78)35-51(80)66-41(9)56(82)74-77(55)14/h16-17,19-22,25-28,37-43,46-50,53-55,79H,15,18,23-24,29-36H2,1-14H3,(H,66,80)(H,67,83)(H,68,85)(H,69,87)(H,70,86)(H,71,88)(H,72,81)(H,73,84)(H,74,82)/t40?,41?,42-,43+,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1
• InChIKey: PZTJZTWNJTYVOO-CQTCXFGUSA-N
• XLogP: 0.60
• TPSA: 346.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.60
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone?

The IUPAC name of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone (CID 122467739) is (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone.

What is the SMILES notation for (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone?

The canonical SMILES for (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone is CCC(C)[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)NC(C)C(=O)NN1C.

What is the InChIKey of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone?

The InChIKey is PZTJZTWNJTYVOO-CQTCXFGUSA-N. The full InChI is InChI=1S/C65H101N13O13/c1-15-40(8)55-62(88)71-48(31-37(2)3)64(90)75(12)36-52(81)72-54(43(11)79)61(87)69-46(33-44-25-19-16-20-26-44)57(83)67-42(10)63(89)76(13)50(32-38(4)5)59(85)68-47(34-45-27-21-17-22-28-45)58(84)73-53(39(6)7)60(86)70-49(65(91)78-29-23-18-24-30-78)35-51(80)66-41(9)56(82)74-77(55)14/h16-17,19-22,25-28,37-43,46-50,53-55,79H,15,18,23-24,29-36H2,1-14H3,(H,66,80)(H,67,83)(H,68,85)(H,69,87)(H,70,86)(H,71,88)(H,72,81)(H,73,84)(H,74,82)/t40?,41?,42-,43+,46-,47-,48-,49-,50-,53-,54-,55-/m0/s1.

What are the key properties of (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone?

(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone has a molecular weight of 1272.60 g/mol, XLogP of 0.60, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone is sourced from PubChem (CID 122467739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).