(3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone

C94H148N20O14 — CID 52945766

About (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone

(3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone (PubChem CID 52945766) has the molecular formula C94H148N20O14 and a molecular weight of 1782.34 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone
• PubChem CID: 52945766
• Molecular Formula: C94H148N20O14
• Molecular Weight: 1782.34 g/mol
• Exact Mass: 1781.15
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O
• InChI: InChI=1S/C94H148N20O14/c1-55(2)39-71-85(121)101-65(23-11-31-95)81(117)109-73(47-57-19-7-5-8-20-57)91(127)113-37-17-29-75(113)87(123)104-70(28-16-36-100)84(120)112-78(94-52-62-44-63(53-94)46-64(45-62)54-94)90(126)106-68(26-14-34-98)80(116)108-72(40-56(3)4)86(122)102-66(24-12-32-96)82(118)110-74(48-58-21-9-6-10-22-58)92(128)114-38-18-30-76(114)88(124)103-69(27-15-35-99)83(119)111-77(89(125)105-67(25-13-33-97)79(115)107-71)93-49-59-41-60(50-93)43-61(42-59)51-93/h5-10,19-22,55-56,59-78H,11-18,23-54,95-100H2,1-4H3,(H,101,121)(H,102,122)(H,103,124)(H,104,123)(H,105,125)(H,106,126)(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120)/t59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+,93?,94?/m0/s1
• InChIKey: OLVAFNFKRJRJLY-HWZPGKADSA-N
• XLogP: 1.24
• TPSA: 545.94 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.34
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone (CID 52945766) is (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone?

The InChIKey is OLVAFNFKRJRJLY-HWZPGKADSA-N. The full InChI is InChI=1S/C94H148N20O14/c1-55(2)39-71-85(121)101-65(23-11-31-95)81(117)109-73(47-57-19-7-5-8-20-57)91(127)113-37-17-29-75(113)87(123)104-70(28-16-36-100)84(120)112-78(94-52-62-44-63(53-94)46-64(45-62)54-94)90(126)106-68(26-14-34-98)80(116)108-72(40-56(3)4)86(122)102-66(24-12-32-96)82(118)110-74(48-58-21-9-6-10-22-58)92(128)114-38-18-30-76(114)88(124)103-69(27-15-35-99)83(119)111-77(89(125)105-67(25-13-33-97)79(115)107-71)93-49-59-41-60(50-93)43-61(42-59)51-93/h5-10,19-22,55-56,59-78H,11-18,23-54,95-100H2,1-4H3,(H,101,121)(H,102,122)(H,103,124)(H,104,123)(H,105,125)(H,106,126)(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120)/t59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77+,78+,93?,94?/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone?

(3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone has a molecular weight of 1782.34 g/mol, XLogP of 1.24, 28 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S)-15,39-bis(1-adamantyl)-6,12,18,30,36,42-hexakis(3-aminopropyl)-3,27-dibenzyl-9,33-bis(2-methylpropyl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone is sourced from PubChem (CID 52945766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).