(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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

C60H93N13O10 — CID 57396106

IUPAC(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C60H93N13O10/c1-34(2)28-43-53(76)68-45(30-38-18-11-9-12-19-38)59(82)72-27-17-24-47(72)55(78)70-49(36(5)6)57(80)64-41(22-15-25-61)51(74)67-44(29-35(3)4)54(77)69-46(31-39-20-13-10-14-21-39)60(83)73-33-40(63)32-48(73)56(79)71-50(37(7)8)58(81)65-42(23-16-26-62)52(75)66-43/h9-14,18-21,34-37,40-50H,15-17,22-33,61-63H2,1-8H3,(H,64,80)(H,65,81)(H,66,75)(H,67,74)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t40-,41+,42+,43+,44+,45-,46-,47+,48+,49-,50+/m1/s1
InChIKeyORETWPAWBBVUAD-DATIAJCYSA-N
MW1156.48 g/mol
LogP0.17
Rot. Bonds16

About (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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

(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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 (PubChem CID 57396106) has the molecular formula C60H93N13O10 and a molecular weight of 1156.48 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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.

Molecular Properties

Compound Name(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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
PubChem CID57396106
Molecular FormulaC60H93N13O10
Molecular Weight1156.48 g/mol
Exact Mass1155.72
IUPAC Name(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C60H93N13O10/c1-34(2)28-43-53(76)68-45(30-38-18-11-9-12-19-38)59(82)72-27-17-24-47(72)55(78)70-49(36(5)6)57(80)64-41(22-15-25-61)51(74)67-44(29-35(3)4)54(77)69-46(31-39-20-13-10-14-21-39)60(83)73-33-40(63)32-48(73)56(79)71-50(37(7)8)58(81)65-42(23-16-26-62)52(75)66-43/h9-14,18-21,34-37,40-50H,15-17,22-33,61-63H2,1-8H3,(H,64,80)(H,65,81)(H,66,75)(H,67,74)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t40-,41+,42+,43+,44+,45-,46-,47+,48+,49-,50+/m1/s1
InChIKeyORETWPAWBBVUAD-DATIAJCYSA-N
XLogP0.17
TPSA351.48 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.48
LogP ≤ 50.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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 with MolForge

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Related Compounds

(3R,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S,42S)-12,33-bis(3-aminopropyl)-3,24-dibenzyl-6,9,27,30,36-pentakis(2-methylpropyl)-15,39-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,40-tridecazatricyclo[40.3.0.018,22]pentatetracontane-2,5,8,11,14,17,23,26,29,32,35,38,41-tridecone
CID 10351561
(3R,6S,9S,12R,15S)-9-(3-aminopropyl)-3-benzyl-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 10555082
(3R,6S,9S,12S,15R,18S,24R,27S,30S,33S,36R,39S)-15,36-bis(4-aminobutyl)-9,30-bis(3-aminopropyl)-3,24-dibenzyl-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37-dodecazatricyclo[37.3.0.018,22]dotetracontane-2,5,8,11,14,17,23,26,29,32,35,38-dodecone;tetrahydrobromide
CID 24778405
(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9,12,15,18,21-pentakis(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 164620298
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-27-(3-aminopropyl)-3,21-dibenzyl-9,10-dimethyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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
CID 72700968
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(4-aminobutyl)-3,21-dibenzyl-9,27-bis(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;tetrahydrobromide
CID 53483093
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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
CID 10820218
(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
(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
(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S,36S)-9,24,30-tris(4-aminobutyl)-3,21-bis[(4-hydroxyphenyl)methyl]-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31,34-undecazatricyclo[34.3.0.015,19]nonatriacontane-2,5,8,11,14,20,23,26,29,32,35-undecone
CID 73347159
(1R,5R,8R,11R,14S,20S,23R,26S,29R,32S,33S)-8,26-bis(3-aminopropyl)-20-benzyl-33-hydroxy-5,23-bis(2-methylpropyl)-11,29-di(propan-2-yl)-36-oxa-3,6,9,12,18,21,24,27,30-nonazatricyclo[30.3.1.014,18]hexatriacontane-4,7,10,13,19,22,25,28,31-nonone
CID 21457361
(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,45S,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-45,46-dihydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone
CID 56668648

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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?
The IUPAC name of (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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 (CID 57396106) is (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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.
What is the SMILES notation for (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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?
The canonical SMILES for (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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 is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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?
The InChIKey is ORETWPAWBBVUAD-DATIAJCYSA-N. The full InChI is InChI=1S/C60H93N13O10/c1-34(2)28-43-53(76)68-45(30-38-18-11-9-12-19-38)59(82)72-27-17-24-47(72)55(78)70-49(36(5)6)57(80)64-41(22-15-25-61)51(74)67-44(29-35(3)4)54(77)69-46(31-39-20-13-10-14-21-39)60(83)73-33-40(63)32-48(73)56(79)71-50(37(7)8)58(81)65-42(23-16-26-62)52(75)66-43/h9-14,18-21,34-37,40-50H,15-17,22-33,61-63H2,1-8H3,(H,64,80)(H,65,81)(H,66,75)(H,67,74)(H,68,76)(H,69,77)(H,70,78)(H,71,79)/t40-,41+,42+,43+,44+,45-,46-,47+,48+,49-,50+/m1/s1.
What are the key properties of (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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?
(3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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 has a molecular weight of 1156.48 g/mol, XLogP of 0.17, 16 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,12S,15S,17R,21R,24S,27S,30S,33S)-17-amino-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-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 is sourced from PubChem (CID 57396106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).