4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C73H89N2O11S2+ — CID 134271443

About 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 134271443) has the molecular formula C73H89N2O11S2+ and a molecular weight of 1234.65 g/mol. Its IUPAC name is 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 134271443
• Molecular Formula: C73H89N2O11S2+
• Molecular Weight: 1234.65 g/mol
• Exact Mass: 1233.59
• IUPAC Name: 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc(C(=O)Oc4ccc5c(c4)CCC4C5CCC5(C)C(O)CCC45)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(C(=O)Oc3ccc4c(c3)CCC3C4CCC4(C)C(O)CCC34)cc21
• InChI: InChI=1S/C73H88N2O11S2/c1-70(2)60-44-48(68(78)85-50-22-26-52-46(42-50)18-24-56-54(52)34-36-72(5)58(56)28-32-66(72)76)20-30-62(60)74(38-12-14-40-87(80)81)64(70)16-10-8-7-9-11-17-65-71(3,4)61-45-49(21-31-63(61)75(65)39-13-15-41-88(82,83)84)69(79)86-51-23-27-53-47(43-51)19-25-57-55(53)35-37-73(6)59(57)29-33-67(73)77/h7-11,16-17,20-23,26-27,30-31,42-45,54-59,66-67,76-77H,12-15,18-19,24-25,28-29,32-41H2,1-6H3,(H-,80,81,82,83,84)/p+1
• InChIKey: FTDYGTVZSUGRQJ-UHFFFAOYSA-O
• XLogP: 13.96
• TPSA: 190.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.65
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 134271443) is 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc(C(=O)Oc4ccc5c(c4)CCC4C5CCC5(C)C(O)CCC45)cc3C2(C)C)=[N+](CCCCS(=O)O)c2ccc(C(=O)Oc3ccc4c(c3)CCC3C4CCC4(C)C(O)CCC34)cc21.

What is the InChIKey of 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is FTDYGTVZSUGRQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H88N2O11S2/c1-70(2)60-44-48(68(78)85-50-22-26-52-46(42-50)18-24-56-54(52)34-36-72(5)58(56)28-32-66(72)76)20-30-62(60)74(38-12-14-40-87(80)81)64(70)16-10-8-7-9-11-17-65-71(3,4)61-45-49(21-31-63(61)75(65)39-13-15-41-88(82,83)84)69(79)86-51-23-27-53-47(43-51)19-25-57-55(53)35-37-73(6)59(57)29-33-67(73)77/h7-11,16-17,20-23,26-27,30-31,42-45,54-59,66-67,76-77H,12-15,18-19,24-25,28-29,32-41H2,1-6H3,(H-,80,81,82,83,84)/p+1.

What are the key properties of 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 1234.65 g/mol, XLogP of 13.96, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-2-[(2E,4E,6E)-7-[5-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxycarbonyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 134271443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).