(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

C42H73N3O18S2 — CID 58852953

IUPAC(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESC=C(CCSCC1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O)NCNCNC(=C)CCSCC1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O
InChIInChI=1S/C42H73N3O18S2/c1-21(9-13-64-17-27-23-7-3-5-11-56-39-35(54)31(50)37(25(15-46)58-39)62-41(60-27)33(52)29(23)48)44-19-43-20-45-22(2)10-14-65-18-28-24-8-4-6-12-57-40-36(55)32(51)38(26(16-47)59-40)63-42(61-28)34(53)30(24)49/h23-55H,1-20H2/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,41+,42+/m1/s1
InChIKeyAEWCTPYJZQMKEG-NNKRFSCBSA-N
MW972.18 g/mol
LogP-2.88
Rot. Bonds18

About (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (PubChem CID 58852953) has the molecular formula C42H73N3O18S2 and a molecular weight of 972.18 g/mol. Its IUPAC name is (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.

Molecular Properties

Compound Name(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
PubChem CID58852953
Molecular FormulaC42H73N3O18S2
Molecular Weight972.18 g/mol
Exact Mass971.43
IUPAC Name(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESC=C(CCSCC1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O)NCNCNC(=C)CCSCC1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O
InChIInChI=1S/C42H73N3O18S2/c1-21(9-13-64-17-27-23-7-3-5-11-56-39-35(54)31(50)37(25(15-46)58-39)62-41(60-27)33(52)29(23)48)44-19-43-20-45-22(2)10-14-65-18-28-24-8-4-6-12-57-40-36(55)32(51)38(26(16-47)59-40)63-42(61-28)34(53)30(24)49/h23-55H,1-20H2/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,41+,42+/m1/s1
InChIKeyAEWCTPYJZQMKEG-NNKRFSCBSA-N
XLogP-2.88
TPSA312.23 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.18
LogP ≤ 5-2.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol 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

5,10,15,20,25,30,39-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,36,38-tetradecaoxaoctacyclo[35.2.2.23,6.28,11.213,16.218,21.223,26.228,31]tripentacontane-40,41,42,43,44,45,46,47,48,49,50,51,52,53-tetradecol
CID 176648323
(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 157147480
N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
CID 89127859
(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 70861837
5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 20871358
1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea
CID 157239103
ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
CID 58852960
1-[2,2-bis[3-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylpropoxymethyl]-4-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]butyl]-3-[2-[[(1S,3S,6S,13S,16R,18S)-16,17,18,19-tetrahydroxy-15-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-5-yl]methylsulfanyl]ethyl]thiourea;1-[2-[[(1S,3S,6S,13S,16R,18S)-16,17,18,19-tetrahydroxy-15-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-5-yl]methylsulfanyl]ethyl]-3-[3-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxy]-2-[3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]-2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropoxymethyl]propyl]thiourea
CID 159740465
3-[[5,10,15,20,25,30,44-heptakis[[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]sulfanylmethyl]-45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,41,43-hexadecaoxanonacyclo[40.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexacontan-35-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140884200
cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888743
cyclobutane;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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888747
8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol
CID 20871326

Frequently Asked Questions

What is the IUPAC name of (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The IUPAC name of (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (CID 58852953) is (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.
What is the SMILES notation for (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The canonical SMILES for (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is C=C(CCSCC1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O)NCNCNC(=C)CCSCC1O[C@H]2OC3C(CO)O[C@@H](OCCCCC1C(O)C2O)C(O)C3O.
What is the InChIKey of (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The InChIKey is AEWCTPYJZQMKEG-NNKRFSCBSA-N. The full InChI is InChI=1S/C42H73N3O18S2/c1-21(9-13-64-17-27-23-7-3-5-11-56-39-35(54)31(50)37(25(15-46)58-39)62-41(60-27)33(52)29(23)48)44-19-43-20-45-22(2)10-14-65-18-28-24-8-4-6-12-57-40-36(55)32(51)38(26(16-47)59-40)63-42(61-28)34(53)30(24)49/h23-55H,1-20H2/t23?,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 (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol has a molecular weight of 972.18 g/mol, XLogP of -2.88, 18 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is sourced from PubChem (CID 58852953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).