4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

C55H74N2O10S2 — CID 162929885

IUPAC4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
SMILESCOc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCC(O)CCC(OC(NCCCC1(O)CCCCC1)c1cc(CO)c(NCC(C)=O)cc1CCC1(O)CCCCC1)CC(=O)CC2
InChIInChI=1S/C55H74N2O10S2/c1-36(59)32-57-49-29-39(20-26-55(65)23-7-4-8-24-55)47(28-40(49)33-58)53(56-27-9-25-54(64)21-5-3-6-22-54)67-44-17-16-43(62)34-68-69-35-48-45(18-12-37-10-14-42(61)31-46(37)48)51-38(11-15-41(60)30-44)13-19-50(63)52(51)66-2/h10,12-14,18-19,28-29,31,43-44,53,56-58,61-65H,3-9,11,15-17,20-27,30,32-35H2,1-2H3
InChIKeyVMLRIUPBSSBSJC-UHFFFAOYSA-N
MW987.33 g/mol
LogP10.12
Rot. Bonds16

About 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (PubChem CID 162929885) has the molecular formula C55H74N2O10S2 and a molecular weight of 987.33 g/mol. Its IUPAC name is 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

Molecular Properties

Compound Name4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
PubChem CID162929885
Molecular FormulaC55H74N2O10S2
Molecular Weight987.33 g/mol
Exact Mass986.48
IUPAC Name4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
SMILESCOc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCC(O)CCC(OC(NCCCC1(O)CCCCC1)c1cc(CO)c(NCC(C)=O)cc1CCC1(O)CCCCC1)CC(=O)CC2
InChIInChI=1S/C55H74N2O10S2/c1-36(59)32-57-49-29-39(20-26-55(65)23-7-4-8-24-55)47(28-40(49)33-58)53(56-27-9-25-54(64)21-5-3-6-22-54)67-44-17-16-43(62)34-68-69-35-48-45(18-12-37-10-14-42(61)31-46(37)48)51-38(11-15-41(60)30-44)13-19-50(63)52(51)66-2/h10,12-14,18-19,28-29,31,43-44,53,56-58,61-65H,3-9,11,15-17,20-27,30,32-35H2,1-2H3
InChIKeyVMLRIUPBSSBSJC-UHFFFAOYSA-N
XLogP10.12
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.33
LogP ≤ 510.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one with MolForge

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Related Compounds

8,17,28-trihydroxy-25-[[3-(1-hydroxycyclopentyl)propylamino]-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162834345
8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162960561
12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162827193
4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162915417
12-[(cyclohexylamino)methoxy]-4,15,23-trihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162982068
(12R)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-(hydroxymethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162879019
(12S)-4,23-dihydroxy-12-[(S)-(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162827174
(1R,25S,27R,34R,36R,41R,43S,46S)-8,17,41-trihydroxy-34-(2-hydroxyethyl)-30-(hydroxymethyl)-46-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,38,39-tetrathia-47-azaoctacyclo[23.15.3.21,43.227,36.05,14.06,11.015,20.028,33]heptatetraconta-5(14),6(11),7,9,12,15(20),16,18,28(33),29,31-undecaen-23-one
CID 162839700
4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 163102587
22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
CID 163101795
(1R,25S,27R,35R,36R,38R,43R,45S,48S)-8,17,43-trihydroxy-30,35-bis(hydroxymethyl)-48-(3-hydroxypropyl)-16-methoxy-31-(2-oxopropylamino)-26-oxa-2,3,40,41-tetrathia-49-azanonacyclo[23.17.3.21,45.227,38.128,32.05,14.06,11.015,20.036,50]pentaconta-5(14),6(11),7,9,12,15(20),16,18,28(50),29,31-undecaen-23-one
CID 162902213
4,23-dihydroxy-3-methoxy-12-[(2-phenylethylamino)methoxy]-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 163063738

Frequently Asked Questions

What is the IUPAC name of 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The IUPAC name of 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (CID 162929885) is 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.
What is the SMILES notation for 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The canonical SMILES for 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSCC(O)CCC(OC(NCCCC1(O)CCCCC1)c1cc(CO)c(NCC(C)=O)cc1CCC1(O)CCCCC1)CC(=O)CC2.
What is the InChIKey of 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The InChIKey is VMLRIUPBSSBSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N2O10S2/c1-36(59)32-57-49-29-39(20-26-55(65)23-7-4-8-24-55)47(28-40(49)33-58)53(56-27-9-25-54(64)21-5-3-6-22-54)67-44-17-16-43(62)34-68-69-35-48-45(18-12-37-10-14-42(61)31-46(37)48)51-38(11-15-41(60)30-44)13-19-50(63)52(51)66-2/h10,12-14,18-19,28-29,31,43-44,53,56-58,61-65H,3-9,11,15-17,20-27,30,32-35H2,1-2H3.
What are the key properties of 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one has a molecular weight of 987.33 g/mol, XLogP of 10.12, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is sourced from PubChem (CID 162929885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).