(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride

C42H98Cl14N14O21 — CID 11480382

IUPAC(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@@H]2O[C@H]3[C@@H](N)[C@H](O)[C@@H](O[C@H]4[C@@H](N)[C@H](O)[C@@H](O[C@H]5[C@@H](N)[C@H](O)[C@@H](O[C@H]6[C@@H](N)[C@H](O)[C@@H](O[C@H]7[C@@H](N)[C@H](O)[C@@H](O[C@H]8[C@@H](N)[C@H](O)[C@@H](O[C@H]1[C@@H](N)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
InChIInChI=1S/C42H84N14O21.14ClH/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;;;;;;;;;;;;;;/h8-42,57-63H,1-7,43-56H2;14*1H/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;;;;;;;;;;;;;;/m1............../s1
InChIKeyYRDRVQSKXZCOKE-HMEUNILVSA-N
MW1631.67 g/mol
LogP-9.80
Rot. Bonds7

About (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride (PubChem CID 11480382) has the molecular formula C42H98Cl14N14O21 and a molecular weight of 1631.67 g/mol. Its IUPAC name is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride.

Molecular Properties

Compound Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride
PubChem CID11480382
Molecular FormulaC42H98Cl14N14O21
Molecular Weight1631.67 g/mol
Exact Mass1624.27
IUPAC Name(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@@H]2O[C@H]3[C@@H](N)[C@H](O)[C@@H](O[C@H]4[C@@H](N)[C@H](O)[C@@H](O[C@H]5[C@@H](N)[C@H](O)[C@@H](O[C@H]6[C@@H](N)[C@H](O)[C@@H](O[C@H]7[C@@H](N)[C@H](O)[C@@H](O[C@H]8[C@@H](N)[C@H](O)[C@@H](O[C@H]1[C@@H](N)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
InChIInChI=1S/C42H84N14O21.14ClH/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;;;;;;;;;;;;;;/h8-42,57-63H,1-7,43-56H2;14*1H/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;;;;;;;;;;;;;;/m1............../s1
InChIKeyYRDRVQSKXZCOKE-HMEUNILVSA-N
XLogP-9.80
TPSA635.11 Ų
H-Bond Donors21
H-Bond Acceptors35
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001631.67
LogP ≤ 5-9.80
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1035

Analyze (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,5R,6S,8S,10R,11S,13R,15R,16S,18S,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45S,46R,47R,48R,49R)-44,48-diamino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
CID 21457452
(1S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-(aminomethyl)-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 117064697
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,20-bis(aminomethyl)-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 91845396
5,20-bis(aminomethyl)-10,15,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 59223314
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23S,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43S,44R,45R,46R,47R,48R,49R)-42-amino-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-43-sulfanyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,44,45,46,47,48,49-dodecol
CID 101453840
(2S,3R,4S,5R,6S)-3-amino-6-(aminomethyl)oxane-2,4,5-triol
CID 125028687
(3aR,5S,6S,6aR)-5-(aminomethyl)-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46918488
(1S,4S,6R,8R,9S,11R,13R,14S,16R,18R,19S,21S,24S,25S,40S,43S,44R,46R,48S,49R,51S)-8,13,18,44,49-pentakis(aminomethyl)-5,7,10,12,15,17,20,41,42,45,47,50,52,61-tetradecaoxa-27,38-dithiaundecacyclo[22.17.11.26,9.211,14.216,19.229,32.233,36.243,46.248,51.121,25.04,40]heptahexaconta-29,31,33,35,57,59-hexaene-2,3,22,23,53,54,55,56,62,63,64,65,66,67-tetradecol
CID 167132942
[(1S,2S,4S,5R)-4-(aminomethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanamine
CID 55291443
(2R,3S,4R,5R)-5-amino-2-(aminomethyl)-6-chlorooxane-3,4-diol
CID 22816603
(1S,5R,6S,10R,11S,15R,20R,21S,25R,26S,30R,31S,35R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 158225378
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32S,33R,34R,35S,36S,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
CID 156616763

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride?
The IUPAC name of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride (CID 11480382) is (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride.
What is the SMILES notation for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride?
The canonical SMILES for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@@H]2O[C@H]3[C@@H](N)[C@H](O)[C@@H](O[C@H]4[C@@H](N)[C@H](O)[C@@H](O[C@H]5[C@@H](N)[C@H](O)[C@@H](O[C@H]6[C@@H](N)[C@H](O)[C@@H](O[C@H]7[C@@H](N)[C@H](O)[C@@H](O[C@H]8[C@@H](N)[C@H](O)[C@@H](O[C@H]1[C@@H](N)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN.
What is the InChIKey of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride?
The InChIKey is YRDRVQSKXZCOKE-HMEUNILVSA-N. The full InChI is InChI=1S/C42H84N14O21.14ClH/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;;;;;;;;;;;;;;/h8-42,57-63H,1-7,43-56H2;14*1H/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;;;;;;;;;;;;;;/m1............../s1.
What are the key properties of (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride?
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride has a molecular weight of 1631.67 g/mol, XLogP of -9.80, 7 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S)-36,38,40,42,44,46,48-heptaamino-5,10,15,20,25,30,35-heptakis(aminomethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,39,41,43,45,47,49-heptol;tetradecahydrochloride is sourced from PubChem (CID 11480382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).