(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

C78H125N15O13 — CID 10351561

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)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](CC(C)C)NC(=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)NC1=O
InChIInChI=1S/C78H125N15O13/c1-44(2)37-55-69(97)85-57(39-46(5)6)71(99)88-60(42-51-25-17-15-18-26-51)77(105)92-35-23-31-62(92)73(101)90-64(49(11)12)75(103)82-54(30-22-34-80)67(95)84-56(38-45(3)4)70(98)86-58(40-47(7)8)72(100)89-61(43-52-27-19-16-20-28-52)78(106)93-36-24-32-63(93)74(102)91-65(50(13)14)76(104)87-59(41-48(9)10)68(96)81-53(29-21-33-79)66(94)83-55/h15-20,25-28,44-50,53-65H,21-24,29-43,79-80H2,1-14H3,(H,81,96)(H,82,103)(H,83,94)(H,84,95)(H,85,97)(H,86,98)(H,87,104)(H,88,99)(H,89,100)(H,90,101)(H,91,102)/t53-,54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-/m0/s1
InChIKeyWHEGNAXAHDJCRY-FMOZPGFDSA-N
MW1480.95 g/mol
LogP2.82
Rot. Bonds22

About (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

(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 (PubChem CID 10351561) has the molecular formula C78H125N15O13 and a molecular weight of 1480.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10351561
Molecular FormulaC78H125N15O13
Molecular Weight1480.95 g/mol
Exact Mass1479.96
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)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](CC(C)C)NC(=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)NC1=O
InChIInChI=1S/C78H125N15O13/c1-44(2)37-55-69(97)85-57(39-46(5)6)71(99)88-60(42-51-25-17-15-18-26-51)77(105)92-35-23-31-62(92)73(101)90-64(49(11)12)75(103)82-54(30-22-34-80)67(95)84-56(38-45(3)4)70(98)86-58(40-47(7)8)72(100)89-61(43-52-27-19-16-20-28-52)78(106)93-36-24-32-63(93)74(102)91-65(50(13)14)76(104)87-59(41-48(9)10)68(96)81-53(29-21-33-79)66(94)83-55/h15-20,25-28,44-50,53-65H,21-24,29-43,79-80H2,1-14H3,(H,81,96)(H,82,103)(H,83,94)(H,84,95)(H,85,97)(H,86,98)(H,87,104)(H,88,99)(H,89,100)(H,90,101)(H,91,102)/t53-,54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-/m0/s1
InChIKeyWHEGNAXAHDJCRY-FMOZPGFDSA-N
XLogP2.82
TPSA412.76 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.95
LogP ≤ 52.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)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](CC(C)C)NC(=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)NC1=O.
What is the InChIKey of (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?
The InChIKey is WHEGNAXAHDJCRY-FMOZPGFDSA-N. The full InChI is InChI=1S/C78H125N15O13/c1-44(2)37-55-69(97)85-57(39-46(5)6)71(99)88-60(42-51-25-17-15-18-26-51)77(105)92-35-23-31-62(92)73(101)90-64(49(11)12)75(103)82-54(30-22-34-80)67(95)84-56(38-45(3)4)70(98)86-58(40-47(7)8)72(100)89-61(43-52-27-19-16-20-28-52)78(106)93-36-24-32-63(93)74(102)91-65(50(13)14)76(104)87-59(41-48(9)10)68(96)81-53(29-21-33-79)66(94)83-55/h15-20,25-28,44-50,53-65H,21-24,29-43,79-80H2,1-14H3,(H,81,96)(H,82,103)(H,83,94)(H,84,95)(H,85,97)(H,86,98)(H,87,104)(H,88,99)(H,89,100)(H,90,101)(H,91,102)/t53-,54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1480.95 g/mol, XLogP of 2.82, 22 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10351561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).