(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

C74H106N14O14 — CID 53320685

IUPAC(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C74H106N14O14/c1-41(2)35-55-69(97)85-57(37-47-19-13-11-14-20-47)67(95)77-45(9)63(91)81-60(40-50-27-31-52(90)32-28-50)72(100)88-62(44(7)8)74(102)80-54(24-18-34-76)66(94)84-56(36-42(3)4)70(98)86-58(38-48-21-15-12-16-22-48)68(96)78-46(10)64(92)82-59(39-49-25-29-51(89)30-26-49)71(99)87-61(43(5)6)73(101)79-53(23-17-33-75)65(93)83-55/h11-16,19-22,25-32,41-46,53-62,89-90H,17-18,23-24,33-40,75-76H2,1-10H3,(H,77,95)(H,78,96)(H,79,101)(H,80,102)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,97)(H,86,98)(H,87,99)(H,88,100)/t45-,46-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-/m0/s1
InChIKeyHVOSEZXENUTICC-QKAPVJRGSA-N
MW1415.75 g/mol
LogP1.12
Rot. Bonds20

About (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (PubChem CID 53320685) has the molecular formula C74H106N14O14 and a molecular weight of 1415.75 g/mol. Its IUPAC name is (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.

Molecular Properties

Compound Name(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
PubChem CID53320685
Molecular FormulaC74H106N14O14
Molecular Weight1415.75 g/mol
Exact Mass1414.80
IUPAC Name(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C74H106N14O14/c1-41(2)35-55-69(97)85-57(37-47-19-13-11-14-20-47)67(95)77-45(9)63(91)81-60(40-50-27-31-52(90)32-28-50)72(100)88-62(44(7)8)74(102)80-54(24-18-34-76)66(94)84-56(36-42(3)4)70(98)86-58(38-48-21-15-12-16-22-48)68(96)78-46(10)64(92)82-59(39-49-25-29-51(89)30-26-49)71(99)87-61(43(5)6)73(101)79-53(23-17-33-75)65(93)83-55/h11-16,19-22,25-32,41-46,53-62,89-90H,17-18,23-24,33-40,75-76H2,1-10H3,(H,77,95)(H,78,96)(H,79,101)(H,80,102)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,97)(H,86,98)(H,87,99)(H,88,100)/t45-,46-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-/m0/s1
InChIKeyHVOSEZXENUTICC-QKAPVJRGSA-N
XLogP1.12
TPSA441.70 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.75
LogP ≤ 51.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

Analyze (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone with MolForge

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Related Compounds

(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 134758720
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
(3R,6S,9S,12S,15S,18R,21S,24S,27S,29S)-9,24-bis(3-aminopropyl)-3,18-dibenzyl-15,29-bis(hydroxymethyl)-6,21-bis(2-methylpropyl)-12,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacosane-2,5,8,11,14,17,20,23,26,28-decone
CID 66561684
(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
2-[(2S,5S,8S,11S,14S,17S)-17-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12,15,18-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 66553332
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
2-[3-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,28S)-2,17-bis(3-aminopropyl)-8,23-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-5,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,29-decaoxo-14,28-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclononacos-26-yl]propyl]guanidine
CID 66561932

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The IUPAC name of (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone (CID 53320685) is (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone.
What is the SMILES notation for (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The canonical SMILES for (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
The InChIKey is HVOSEZXENUTICC-QKAPVJRGSA-N. The full InChI is InChI=1S/C74H106N14O14/c1-41(2)35-55-69(97)85-57(37-47-19-13-11-14-20-47)67(95)77-45(9)63(91)81-60(40-50-27-31-52(90)32-28-50)72(100)88-62(44(7)8)74(102)80-54(24-18-34-76)66(94)84-56(36-42(3)4)70(98)86-58(38-48-21-15-12-16-22-48)68(96)78-46(10)64(92)82-59(39-49-25-29-51(89)30-26-49)71(99)87-61(43(5)6)73(101)79-53(23-17-33-75)65(93)83-55/h11-16,19-22,25-32,41-46,53-62,89-90H,17-18,23-24,33-40,75-76H2,1-10H3,(H,77,95)(H,78,96)(H,79,101)(H,80,102)(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,97)(H,86,98)(H,87,99)(H,88,100)/t45-,46-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-/m0/s1.
What are the key properties of (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone?
(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone has a molecular weight of 1415.75 g/mol, XLogP of 1.12, 20 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone is sourced from PubChem (CID 53320685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).