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

C41H50N2O7S2 — CID 163086815

IUPAC8,17-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
SMILESCNC(OC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2CSSC2CCC1CC2)c1ccc(NCC(C)O)c(CO)c1
InChIInChI=1S/C41H50N2O7S2/c1-24(45)21-43-36-16-9-28(18-29(36)22-44)41(42-2)50-38-20-31(47)12-5-27-10-17-37(48)40(49-3)39(27)33-15-8-25-4-11-30(46)19-34(25)35(33)23-51-52-32-13-6-26(38)7-14-32/h4,8-11,15-19,24,26,32,38,41-46,48H,5-7,12-14,20-23H2,1-3H3
InChIKeyTXVGKQUMCZDKSL-UHFFFAOYSA-N
MW746.99 g/mol
LogP7.86
Rot. Bonds9

About 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

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 (PubChem CID 163086815) has the molecular formula C41H50N2O7S2 and a molecular weight of 746.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,17-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
PubChem CID163086815
Molecular FormulaC41H50N2O7S2
Molecular Weight746.99 g/mol
Exact Mass746.31
IUPAC Name8,17-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
SMILESCNC(OC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2CSSC2CCC1CC2)c1ccc(NCC(C)O)c(CO)c1
InChIInChI=1S/C41H50N2O7S2/c1-24(45)21-43-36-16-9-28(18-29(36)22-44)41(42-2)50-38-20-31(47)12-5-27-10-17-37(48)40(49-3)39(27)33-15-8-25-4-11-30(46)19-34(25)35(33)23-51-52-32-13-6-26(38)7-14-32/h4,8-11,15-19,24,26,32,38,41-46,48H,5-7,12-14,20-23H2,1-3H3
InChIKeyTXVGKQUMCZDKSL-UHFFFAOYSA-N
XLogP7.86
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(OC1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2CSSC2CCC1CC2)c1ccc(NCC(C)O)c(CO)c1.
What is the InChIKey of 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?
The InChIKey is TXVGKQUMCZDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O7S2/c1-24(45)21-43-36-16-9-28(18-29(36)22-44)41(42-2)50-38-20-31(47)12-5-27-10-17-37(48)40(49-3)39(27)33-15-8-25-4-11-30(46)19-34(25)35(33)23-51-52-32-13-6-26(38)7-14-32/h4,8-11,15-19,24,26,32,38,41-46,48H,5-7,12-14,20-23H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 746.99 g/mol, XLogP of 7.86, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163086815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).