17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione

C49H69NO9S2 — CID 162998266

IUPAC17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione
SMILESCC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C45CSSCC6CCCC(CO)C67CCN(C7=O)c6cc(O)cc(c6)CCC12CCC31CCC(C(O)C(O)C4)C51C
InChIInChI=1S/C49H69NO9S2/c1-27(2)28(3)40-41(59-40)43(4,57)36-11-14-49(58)37-22-38(54)47-23-35(53)39(55)34-10-13-45(37,44(34,47)5)15-16-46(36,49)12-9-29-19-32(21-33(52)20-29)50-18-17-48(42(50)56)30(24-51)7-6-8-31(48)25-60-61-26-47/h19-22,27-28,30-31,34-36,39-41,51-53,55,57-58H,6-18,23-26H2,1-5H3
InChIKeyPIYWFURNNOGWMG-UHFFFAOYSA-N
MW880.22 g/mol
LogP6.61
Rot. Bonds5

About 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione

17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione (PubChem CID 162998266) has the molecular formula C49H69NO9S2 and a molecular weight of 880.22 g/mol. Its IUPAC name is 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione.

Molecular Properties

Compound Name17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione
PubChem CID162998266
Molecular FormulaC49H69NO9S2
Molecular Weight880.22 g/mol
Exact Mass879.44
IUPAC Name17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione
SMILESCC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C45CSSCC6CCCC(CO)C67CCN(C7=O)c6cc(O)cc(c6)CCC12CCC31CCC(C(O)C(O)C4)C51C
InChIInChI=1S/C49H69NO9S2/c1-27(2)28(3)40-41(59-40)43(4,57)36-11-14-49(58)37-22-38(54)47-23-35(53)39(55)34-10-13-45(37,44(34,47)5)15-16-46(36,49)12-9-29-19-32(21-33(52)20-29)50-18-17-48(42(50)56)30(24-51)7-6-8-31(48)25-60-61-26-47/h19-22,27-28,30-31,34-36,39-41,51-53,55,57-58H,6-18,23-26H2,1-5H3
InChIKeyPIYWFURNNOGWMG-UHFFFAOYSA-N
XLogP6.61
TPSA171.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.22
LogP ≤ 56.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione 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

17,26,31,32-tetrahydroxy-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-29-methyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
CID 163085556
(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
CID 162953982
(1R,4R,5R,8R,12S,14R,15S,16S,19R)-8,14,15-trihydroxy-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-12-[(4-hydroxyphenyl)methyl]-4,19-dimethylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
CID 163083247
(1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162959062
17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 163044688
17,23,27,36,37-pentahydroxy-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162894411
(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162823810
CID 162846903
CID 162846903
(1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 163059014
CID 162830640
CID 162830640
13-[3-hydroxy-5-[2-[2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10-methyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]ethyl]phenyl]-13-azadispiro[4.0.56.35]tetradecan-12-one
CID 163061956
(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
CID 162824332

Frequently Asked Questions

What is the IUPAC name of 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione?
The IUPAC name of 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione (CID 162998266) is 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione.
What is the SMILES notation for 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione?
The canonical SMILES for 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione is CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C45CSSCC6CCCC(CO)C67CCN(C7=O)c6cc(O)cc(c6)CCC12CCC31CCC(C(O)C(O)C4)C51C.
What is the InChIKey of 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione?
The InChIKey is PIYWFURNNOGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H69NO9S2/c1-27(2)28(3)40-41(59-40)43(4,57)36-11-14-49(58)37-22-38(54)47-23-35(53)39(55)34-10-13-45(37,44(34,47)5)15-16-46(36,49)12-9-29-19-32(21-33(52)20-29)50-18-17-48(42(50)56)30(24-51)7-6-8-31(48)25-60-61-26-47/h19-22,27-28,30-31,34-36,39-41,51-53,55,57-58H,6-18,23-26H2,1-5H3.
What are the key properties of 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione?
17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione has a molecular weight of 880.22 g/mol, XLogP of 6.61, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17,26,32,33-tetrahydroxy-10-(hydroxymethyl)-23-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-37-methyl-3,4-dithia-14-azanonacyclo[25.7.2.222,28.11,31.111,14.115,19.06,11.022,26.028,37]hentetraconta-15,17,19(40),27(36)-tetraene-35,41-dione is sourced from PubChem (CID 162998266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).