2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C64H88N5O13S3+ — CID 163994249

About 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 163994249) has the molecular formula C64H88N5O13S3+ and a molecular weight of 1231.63 g/mol. Its IUPAC name is 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 163994249
• Molecular Formula: C64H88N5O13S3+
• Molecular Weight: 1231.63 g/mol
• Exact Mass: 1230.55
• IUPAC Name: 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CS)C(=O)NCCCNC(=O)CO[C@H]3CC[C@]4(C)C5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@@H]4C3)c3ccc(S(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C64H87N5O13S3/c1-8-68-51-24-21-44(85(78,79)80)35-49(51)61(4,5)53(68)16-11-9-12-17-54-60(2,3)48-34-43(84(76)77)20-23-52(48)69(54)31-14-10-13-18-56(71)67-50(39-83)59(74)66-30-15-29-65-57(72)38-81-42-25-27-62(6)41(33-42)19-22-46-47(62)36-55(70)63(7)45(26-28-64(46,63)75)40-32-58(73)82-37-40/h9,11-12,16-17,20-21,23-24,32,34-35,41-42,45-47,50,55,70,75H,8,10,13-15,18-19,22,25-31,33,36-39H2,1-7H3,(H5-,65,66,67,71,72,74,76,77,78,79,80,83)/p+1/t41-,42+,45-,46?,47?,50?,55-,62+,63+,64+/m1/s1
• InChIKey: UDHUQYCZIDPBJR-HPUUTQRJSA-O
• XLogP: 7.91
• TPSA: 261.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.63
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 163994249) is 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CS)C(=O)NCCCNC(=O)CO[C@H]3CC[C@]4(C)C5C[C@@H](O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)C5CC[C@@H]4C3)c3ccc(S(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is UDHUQYCZIDPBJR-HPUUTQRJSA-O. The full InChI is InChI=1S/C64H87N5O13S3/c1-8-68-51-24-21-44(85(78,79)80)35-49(51)61(4,5)53(68)16-11-9-12-17-54-60(2,3)48-34-43(84(76)77)20-23-52(48)69(54)31-14-10-13-18-56(71)67-50(39-83)59(74)66-30-15-29-65-57(72)38-81-42-25-27-62(6)41(33-42)19-22-46-47(62)36-55(70)63(7)45(26-28-64(46,63)75)40-32-58(73)82-37-40/h9,11-12,16-17,20-21,23-24,32,34-35,41-42,45-47,50,55,70,75H,8,10,13-15,18-19,22,25-31,33,36-39H2,1-7H3,(H5-,65,66,67,71,72,74,76,77,78,79,80,83)/p+1/t41-,42+,45-,46?,47?,50?,55-,62+,63+,64+/m1/s1.

What are the key properties of 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1231.63 g/mol, XLogP of 7.91, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[6-[[1-[3-[[2-[[(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]propylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfinoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 163994249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).