2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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

C54H77NO10S2 — CID 162994564

About 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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

2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 162994564) has the molecular formula C54H77NO10S2 and a molecular weight of 964.34 g/mol. Its IUPAC name is 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 Name: 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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: 162994564
• Molecular Formula: C54H77NO10S2
• Molecular Weight: 964.34 g/mol
• Exact Mass: 963.50
• IUPAC Name: 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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
• SMILES: CCCCCC1CN2C(=O)C13C(CO)CCCC3CSSC(O)C13CC(O)C(O)CC1(C)C1CC4C=CCC(O)(C5OC5C(C)C(C)C)C5CCC(O)(C1=CC3=O)C45CCc1cc(O)cc2c1
• InChI: InChI=1S/C54H77NO10S2/c1-6-7-8-11-34-27-55-37-20-32(21-38(57)23-37)15-18-50-33-14-10-17-52(63,46-45(65-46)31(4)30(2)3)43(50)16-19-53(50,64)40-24-44(60)51(26-42(59)41(58)25-49(51,5)39(40)22-33)48(62)67-66-29-36-13-9-12-35(28-56)54(34,36)47(55)61/h10,14,20-21,23-24,30-31,33-36,39,41-43,45-46,48,56-59,62-64H,6-9,11-13,15-19,22,25-29H2,1-5H3
• InChIKey: RGIGOAOBPRHHLD-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 191.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.34
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 162994564) is 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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)C13C(CO)CCCC3CSSC(O)C13CC(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 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 RGIGOAOBPRHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H77NO10S2/c1-6-7-8-11-34-27-55-37-20-32(21-38(57)23-37)15-18-50-33-14-10-17-52(63,46-45(65-46)31(4)30(2)3)43(50)16-19-53(50,64)40-24-44(60)51(26-42(59)41(58)25-49(51,5)39(40)22-33)48(62)67-66-29-36-13-9-12-35(28-56)54(34,36)47(55)61/h10,14,20-21,23-24,30-31,33-36,39,41-43,45-46,48,56-59,62-64H,6-9,11-13,15-19,22,25-29H2,1-5H3.

What are the key properties of 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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?

2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 964.34 g/mol, XLogP of 7.51, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-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 162994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).