(3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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

C85H140N18O16 — CID 11815257

About (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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 11815257) has the molecular formula C85H140N18O16 and a molecular weight of 1670.16 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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: 11815257
• Molecular Formula: C85H140N18O16
• Molecular Weight: 1670.16 g/mol
• Exact Mass: 1669.07
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC1=O
• InChI: InChI=1S/C85H140N18O16/c1-48(2)43-62-76(110)90-60(25-15-19-39-88)75(109)100-70(52(9)10)83(117)98-66(47-55-31-35-57(105)36-32-55)85(119)102-41-21-27-67(102)79(113)96-64(45-50(5)6)77(111)91-61(26-16-20-40-89)74(108)99-69(51(7)8)81(115)92-58(23-13-17-37-86)73(107)95-63(44-49(3)4)78(112)97-65(46-54-29-33-56(104)34-30-54)84(118)103-42-22-28-68(103)80(114)101-71(53(11)12)82(116)93-59(72(106)94-62)24-14-18-38-87/h29-36,48-53,58-71,104-105H,13-28,37-47,86-89H2,1-12H3,(H,90,110)(H,91,111)(H,92,115)(H,93,116)(H,94,106)(H,95,107)(H,96,113)(H,97,112)(H,98,117)(H,99,108)(H,100,109)(H,101,114)/t58-,59-,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-/m0/s1
• InChIKey: MKZJSHKKQNTNKQ-HSTKQUKGSA-N
• XLogP: 1.32
• TPSA: 534.36 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.16
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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 11815257) is (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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 MKZJSHKKQNTNKQ-HSTKQUKGSA-N. The full InChI is InChI=1S/C85H140N18O16/c1-48(2)43-62-76(110)90-60(25-15-19-39-88)75(109)100-70(52(9)10)83(117)98-66(47-55-31-35-57(105)36-32-55)85(119)102-41-21-27-67(102)79(113)96-64(45-50(5)6)77(111)91-61(26-16-20-40-89)74(108)99-69(51(7)8)81(115)92-58(23-13-17-37-86)73(107)95-63(44-49(3)4)78(112)97-65(46-54-29-33-56(104)34-30-54)84(118)103-42-22-28-68(103)80(114)101-71(53(11)12)82(116)93-59(72(106)94-62)24-14-18-38-87/h29-36,48-53,58-71,104-105H,13-28,37-47,86-89H2,1-12H3,(H,90,110)(H,91,111)(H,92,115)(H,93,116)(H,94,106)(H,95,107)(H,96,113)(H,97,112)(H,98,117)(H,99,108)(H,100,109)(H,101,114)/t58-,59-,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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 1670.16 g/mol, XLogP of 1.32, 29 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,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-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 11815257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).