Question 1

What is the IUPAC name of (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride?

Accepted Answer

The IUPAC name of (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride (CID 71575239) is (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride.

Question 2

What is the SMILES notation for (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride?

Accepted Answer

The canonical SMILES for (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride is CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC1=O.Cl.Cl.

Question 3

What is the InChIKey of (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride?

Accepted Answer

The InChIKey is SCWWSNXIUJBSLG-IKUSPGHUSA-N. The full InChI is InChI=1S/C64H100N12O10.2ClH/c1-39(2)33-47-57(79)67-45(25-15-17-29-65)55(77)73-51(35-41(5)6)63(85)76-32-20-28-54(76)62(84)72-50(38-44-23-13-10-14-24-44)60(82)70-48(34-40(3)4)58(80)68-46(26-16-18-30-66)56(78)74-52(36-42(7)8)64(86)75-31-19-27-53(75)61(83)71-49(59(81)69-47)37-43-21-11-9-12-22-43;;/h9-14,21-24,39-42,45-54H,15-20,25-38,65-66H2,1-8H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,73,77)(H,74,78);2*1H/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+;;/m1../s1.

Question 4

What are the key properties of (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride?

Accepted Answer

(3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride has a molecular weight of 1270.50 g/mol, XLogP of 3.63, 20 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride is sourced from PubChem (CID 71575239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride
PubChem CID	71575239
Molecular Formula	C64H102Cl2N12O10
Molecular Weight	1270.50 g/mol
Exact Mass	1268.72
IUPAC Name	(3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride
SMILES	CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC1=O.Cl.Cl
InChI	InChI=1S/C64H100N12O10.2ClH/c1-39(2)33-47-57(79)67-45(25-15-17-29-65)55(77)73-51(35-41(5)6)63(85)76-32-20-28-54(76)62(84)72-50(38-44-23-13-10-14-24-44)60(82)70-48(34-40(3)4)58(80)68-46(26-16-18-30-66)56(78)74-52(36-42(7)8)64(86)75-31-19-27-53(75)61(83)71-49(59(81)69-47)37-43-21-11-9-12-22-43;;/h9-14,21-24,39-42,45-54H,15-20,25-38,65-66H2,1-8H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,73,77)(H,74,78);2*1H/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+;;/m1../s1
InChIKey	SCWWSNXIUJBSLG-IKUSPGHUSA-N
XLogP	3.63
TPSA	325.46 Å²
H-Bond Donors	10
H-Bond Acceptors	12
Rotatable Bonds	20
Heavy Atoms	88
Complexity	—

Rule	Value
MW ≤ 500	1270.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

(3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride

About (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze (3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride with MolForge

Related Compounds

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