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

C53H75NO8S2 — CID 162894411

IUPAC17,23,27,36,37-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
SMILESCCCCCC1CN2C(=O)C13CCCCC3CSSCC13CC(O)C(O)CC1(C)C1CC4C=CCC(O)(C5OC5C(C)C(C)C)C5CCC(O)(C1=CC3=O)C45CCc1cc(O)cc2c1
InChIInChI=1S/C53H75NO8S2/c1-6-7-8-12-35-28-54-37-21-33(22-38(55)24-37)15-19-51-34-14-11-18-52(60,46-45(62-46)32(4)31(2)3)43(51)16-20-53(51,61)40-25-44(58)49(27-42(57)41(56)26-48(49,5)39(40)23-34)30-64-63-29-36-13-9-10-17-50(35,36)47(54)59/h11,14,21-22,24-25,31-32,34-36,39,41-43,45-46,55-57,60-61H,6-10,12-13,15-20,23,26-30H2,1-5H3
InChIKeySAAHHDXWOUZPPE-UHFFFAOYSA-N
MW918.32 g/mol
LogP8.97
Rot. Bonds7

About 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

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 (PubChem CID 162894411) has the molecular formula C53H75NO8S2 and a molecular weight of 918.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,23,27,36,37-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
PubChem CID162894411
Molecular FormulaC53H75NO8S2
Molecular Weight918.32 g/mol
Exact Mass917.49
IUPAC Name17,23,27,36,37-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
SMILESCCCCCC1CN2C(=O)C13CCCCC3CSSCC13CC(O)C(O)CC1(C)C1CC4C=CCC(O)(C5OC5C(C)C(C)C)C5CCC(O)(C1=CC3=O)C45CCc1cc(O)cc2c1
InChIInChI=1S/C53H75NO8S2/c1-6-7-8-12-35-28-54-37-21-33(22-38(55)24-37)15-19-51-34-14-11-18-52(60,46-45(62-46)32(4)31(2)3)43(51)16-20-53(51,61)40-25-44(58)49(27-42(57)41(56)26-48(49,5)39(40)23-34)30-64-63-29-36-13-9-10-17-50(35,36)47(54)59/h11,14,21-22,24-25,31-32,34-36,39,41-43,45-46,55-57,60-61H,6-10,12-13,15-20,23,26-30H2,1-5H3
InChIKeySAAHHDXWOUZPPE-UHFFFAOYSA-N
XLogP8.97
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.32
LogP ≤ 58.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC1CN2C(=O)C13CCCCC3CSSCC13CC(O)C(O)CC1(C)C1CC4C=CCC(O)(C5OC5C(C)C(C)C)C5CCC(O)(C1=CC3=O)C45CCc1cc(O)cc2c1.
What is the InChIKey of 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?
The InChIKey is SAAHHDXWOUZPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75NO8S2/c1-6-7-8-12-35-28-54-37-21-33(22-38(55)24-37)15-19-51-34-14-11-18-52(60,46-45(62-46)32(4)31(2)3)43(51)16-20-53(51,61)40-25-44(58)49(27-42(57)41(56)26-48(49,5)39(40)23-34)30-64-63-29-36-13-9-10-17-50(35,36)47(54)59/h11,14,21-22,24-25,31-32,34-36,39,41-43,45-46,55-57,60-61H,6-10,12-13,15-20,23,26-30H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 918.32 g/mol, XLogP of 8.97, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162894411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).