(1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione

C77H104N2O13S2 — CID 163082802

About (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione

(1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione (PubChem CID 163082802) has the molecular formula C77H104N2O13S2 and a molecular weight of 1329.81 g/mol. Its IUPAC name is (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione.

Molecular Properties

• Compound Name: (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione
• PubChem CID: 163082802
• Molecular Formula: C77H104N2O13S2
• Molecular Weight: 1329.81 g/mol
• Exact Mass: 1328.70
• IUPAC Name: (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione
• SMILES: CO[C@@H]1C=C[C@H]2C[C@@H]3N[C@]4(CC[C@@H](CC#C[C@H]5C[C@]6(CN7C(=O)[C@]68[C@H](CCC[C@@H]8CO)CSS[C@@H](O)[C@@]68C[C@@H]9OCC[C@H]%10CCC[C@@]%10([C@@]6(C)[C@H]6C[C@H]%10C=CC[C@](O)([C@H]%11O[C@@H]%11[C@@H](C)C(C)C)[C@@H]%11CC[C@@](O)(C6=CC8=O)[C@@]%10%11CCc6cc(O)cc7c6)[C@@]9(O)CO)[C@@H](O)[C@H]35)C4)[C@@H]2C1
• InChI: InChI=1S/C77H104N2O13S2/c1-42(2)43(3)63-65(92-63)73(87)22-8-15-49-31-56-57-34-60(83)72(37-61-76(89,41-81)74(68(56,72)4)23-9-14-48(74)21-27-91-61)67(86)94-93-39-51-13-7-12-50(38-80)77(51)66(85)79(52-28-45(29-53(82)32-52)19-25-71(49)59(73)20-26-75(57,71)88)40-69(77)36-47-11-6-10-44-18-24-70(35-44)55-33-54(90-5)17-16-46(55)30-58(78-70)62(47)64(69)84/h8,15-17,28-29,32,34,42-44,46-51,54-56,58-59,61-65,67,78,80-82,84,86-89H,7,9-10,12-14,18-27,30-31,33,35-41H2,1-5H3/t43-,44+,46-,47-,48+,49+,50+,51+,54+,55+,56-,58-,59+,61-,62-,63+,64-,65-,67+,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-/m0/s1
• InChIKey: DZQWPDDDGFHZHP-KMAKCXNFSA-N
• XLogP: 9.00
• TPSA: 242.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.81
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	9
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 (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione?

The IUPAC name of (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione (CID 163082802) is (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione.

What is the SMILES notation for (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione?

The canonical SMILES for (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione is CO[C@@H]1C=C[C@H]2C[C@@H]3N[C@]4(CC[C@@H](CC#C[C@H]5C[C@]6(CN7C(=O)[C@]68[C@H](CCC[C@@H]8CO)CSS[C@@H](O)[C@@]68C[C@@H]9OCC[C@H]%10CCC[C@@]%10([C@@]6(C)[C@H]6C[C@H]%10C=CC[C@](O)([C@H]%11O[C@@H]%11[C@@H](C)C(C)C)[C@@H]%11CC[C@@](O)(C6=CC8=O)[C@@]%10%11CCc6cc(O)cc7c6)[C@@]9(O)CO)[C@@H](O)[C@H]35)C4)[C@@H]2C1.

What is the InChIKey of (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione?

The InChIKey is DZQWPDDDGFHZHP-KMAKCXNFSA-N. The full InChI is InChI=1S/C77H104N2O13S2/c1-42(2)43(3)63-65(92-63)73(87)22-8-15-49-31-56-57-34-60(83)72(37-61-76(89,41-81)74(68(56,72)4)23-9-14-48(74)21-27-91-61)67(86)94-93-39-51-13-7-12-50(38-80)77(51)66(85)79(52-28-45(29-53(82)32-52)19-25-71(49)59(73)20-26-75(57,71)88)40-69(77)36-47-11-6-10-44-18-24-70(35-44)55-33-54(90-5)17-16-46(55)30-58(78-70)62(47)64(69)84/h8,15-17,28-29,32,34,42-44,46-51,54-56,58-59,61-65,67,78,80-82,84,86-89H,7,9-10,12-14,18-27,30-31,33,35-41H2,1-5H3/t43-,44+,46-,47-,48+,49+,50+,51+,54+,55+,56-,58-,59+,61-,62-,63+,64-,65-,67+,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-/m0/s1.

What are the key properties of (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione?

(1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione has a molecular weight of 1329.81 g/mol, XLogP of 9.00, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1'S,3'R,4S,7'R,8S,10R,11S,11'R,12R,12'S,13R,13'R,15S,15'R,18R,19'R,20S,20'S,23'R,24'R,35'S,36'S,40'R,44'R,50'R)-11,19',23',29',44',50'-hexahydroxy-36',50'-bis(hydroxymethyl)-18-methoxy-12'-methyl-19'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,34'-4-oxa-42,43-dithia-32-azaundecacyclo[21.21.3.13,11.127,31.132,35.01,12.07,11.013,47.015,24.020,24.035,40]pentaconta-16,27(49),28,30,46-pentaene]-45',48'-dione is sourced from PubChem (CID 163082802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).