5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione

C78H98N2O13S2 — CID 162833589

About 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione

5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione (PubChem CID 162833589) has the molecular formula C78H98N2O13S2 and a molecular weight of 1335.78 g/mol. Its IUPAC name is 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione.

Molecular Properties

• Compound Name: 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione
• PubChem CID: 162833589
• Molecular Formula: C78H98N2O13S2
• Molecular Weight: 1335.78 g/mol
• Exact Mass: 1334.65
• IUPAC Name: 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione
• SMILES: CC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CC(O)C(O)(CO)CC35C)C(O)SSCC35CC#CC6=CC7CCCCC78NC6(CC6C=C7C=CCOC7CC68)C6CC7C=CC(CO)(CCC3)C53C(=O)N(CC73C6O)c3cc(O)cc(c3)CCC23C1CCC43O
• InChI: InChI=1S/C78H98N2O13S2/c1-43(2)44(3)62-64(93-62)76(90)22-8-13-48-31-55-56-35-60(84)72(37-61(85)70(89,41-82)38-67(55,72)4)66(88)95-94-42-69-18-7-14-51-30-50-12-5-6-21-74(50)54-34-58-46(11-9-26-92-58)29-47(54)36-75(51,79-74)57-32-49-16-23-68(40-81,19-10-20-69)78(69)65(87)80(39-73(49,78)63(57)86)52-27-45(28-53(83)33-52)15-24-71(48)59(76)17-25-77(56,71)91/h8-9,11,13,16,23,27-30,33,35,43-44,47-50,54-55,57-59,61-64,66,79,81-83,85-86,88-91H,5-6,10,12,15,17-22,24-26,31-32,34,36-42H2,1-4H3
• InChIKey: RRIMLKCNVSKSGS-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 253.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1335.78
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione?

The IUPAC name of 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione (CID 162833589) is 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione.

What is the SMILES notation for 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione?

The canonical SMILES for 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione is CC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CC(O)C(O)(CO)CC35C)C(O)SSCC35CC#CC6=CC7CCCCC78NC6(CC6C=C7C=CCOC7CC68)C6CC7C=CC(CO)(CCC3)C53C(=O)N(CC73C6O)c3cc(O)cc(c3)CCC23C1CCC43O.

What is the InChIKey of 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione?

The InChIKey is RRIMLKCNVSKSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H98N2O13S2/c1-43(2)44(3)62-64(93-62)76(90)22-8-13-48-31-55-56-35-60(84)72(37-61(85)70(89,41-82)38-67(55,72)4)66(88)95-94-42-69-18-7-14-51-30-50-12-5-6-21-74(50)54-34-58-46(11-9-26-92-58)29-47(54)36-75(51,79-74)57-32-49-16-23-68(40-81,19-10-20-69)78(69)65(87)80(39-73(49,78)63(57)86)52-27-45(28-53(83)33-52)15-24-71(48)59(76)17-25-77(56,71)91/h8-9,11,13,16,23,27-30,33,35,43-44,47-50,54-55,57-59,61-64,66,79,81-83,85-86,88-91H,5-6,10,12,15,17-22,24-26,31-32,34,36-42H2,1-4H3.

What are the key properties of 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione?

5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione has a molecular weight of 1335.78 g/mol, XLogP of 8.49, 5 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,9,18,22,28,39-heptahydroxy-9,34-bis(hydroxymethyl)-11-methyl-18-[3-(3-methylbutan-2-yl)oxiran-2-yl]-49-oxa-3,4-dithia-31,67-diazaheptadecacyclo[32.29.3.36,12.126,30.131,38.137,40.141,53.01,33.06,11.014,23.019,23.033,38.041,60.043,52.045,50.053,58.022,71]triheptaconta-15,26(70),27,29,35,44,46,59,71-nonaen-61-yne-32,73-dione is sourced from PubChem (CID 162833589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).