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

C51H66N2O10S2 — CID 162834345

IUPAC8,17,28-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
SMILESCOc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSC1CCC(CC1O)C(OC(NCCCC1(O)CCCC1)c1cc(CO)c(NCC(C)=O)cc1CCCO)CC(=O)CC2
InChIInChI=1S/C51H66N2O10S2/c1-31(56)28-53-43-24-34(7-5-22-54)41(23-36(43)29-55)50(52-21-6-20-51(61)18-3-4-19-51)63-46-27-38(58)14-9-33-11-16-44(59)49(62-2)48(33)39-15-10-32-8-13-37(57)26-40(32)42(39)30-64-65-47-17-12-35(46)25-45(47)60/h8,10-11,13,15-16,23-24,26,35,45-47,50,52-55,57,59-61H,3-7,9,12,14,17-22,25,27-30H2,1-2H3
InChIKeyZNFDPSHWAGMTAU-UHFFFAOYSA-N
MW931.23 g/mol
LogP8.42
Rot. Bonds16

About 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

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 (PubChem CID 162834345) has the molecular formula C51H66N2O10S2 and a molecular weight of 931.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,17,28-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
PubChem CID162834345
Molecular FormulaC51H66N2O10S2
Molecular Weight931.23 g/mol
Exact Mass930.42
IUPAC Name8,17,28-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
SMILESCOc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSC1CCC(CC1O)C(OC(NCCCC1(O)CCCC1)c1cc(CO)c(NCC(C)=O)cc1CCCO)CC(=O)CC2
InChIInChI=1S/C51H66N2O10S2/c1-31(56)28-53-43-24-34(7-5-22-54)41(23-36(43)29-55)50(52-21-6-20-51(61)18-3-4-19-51)63-46-27-38(58)14-9-33-11-16-44(59)49(62-2)48(33)39-15-10-32-8-13-37(57)26-40(32)42(39)30-64-65-47-17-12-35(46)25-45(47)60/h8,10-11,13,15-16,23-24,26,35,45-47,50,52-55,57,59-61H,3-7,9,12,14,17-22,25,27-30H2,1-2H3
InChIKeyZNFDPSHWAGMTAU-UHFFFAOYSA-N
XLogP8.42
TPSA198.04 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500931.23
LogP ≤ 58.42
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 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 with MolForge

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Related Compounds

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
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
(1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-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 163096169
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
8,17-dihydroxy-25-[[3-(hydroxymethyl)-4-(2-hydroxypropylamino)phenyl]-(methylamino)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 163086815
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
(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
8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)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 162924615
(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-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 162834942
(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)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 162927281
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(O)ccc2c1-c1ccc3ccc(O)cc3c1CSSC1CCC(CC1O)C(OC(NCCCC1(O)CCCC1)c1cc(CO)c(NCC(C)=O)cc1CCCO)CC(=O)CC2.
What is the InChIKey of 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?
The InChIKey is ZNFDPSHWAGMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N2O10S2/c1-31(56)28-53-43-24-34(7-5-22-54)41(23-36(43)29-55)50(52-21-6-20-51(61)18-3-4-19-51)63-46-27-38(58)14-9-33-11-16-44(59)49(62-2)48(33)39-15-10-32-8-13-37(57)26-40(32)42(39)30-64-65-47-17-12-35(46)25-45(47)60/h8,10-11,13,15-16,23-24,26,35,45-47,50,52-55,57,59-61H,3-7,9,12,14,17-22,25,27-30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 931.23 g/mol, XLogP of 8.42, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162834345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).