2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine

C71H103N7O7S2 — CID 163100786

About 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine

2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine (PubChem CID 163100786) has the molecular formula C71H103N7O7S2 and a molecular weight of 1230.78 g/mol. Its IUPAC name is 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine
• PubChem CID: 163100786
• Molecular Formula: C71H103N7O7S2
• Molecular Weight: 1230.78 g/mol
• Exact Mass: 1229.74
• IUPAC Name: 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine
• SMILES: CNC[C@H](NC[C@H](C)O)[C@H]1c2cc([C@@H](O)COc3cc(CCc4cc(CO)c(CC[C@@H]5CC[C@H]6[C@H]7CSSC[C@@H](/N=C(\N)N[C@H]8CCC[C@H](c9ccc(O)cc9)C8)[C@@H](C)CC[C@H]6[C@H](C5)C[C@H]7N)o4)ccc3O)[nH]c2[C@H]2C=C[C@@]13CCC[C@@H]3C21CCCC1
• InChI: InChI=1S/C71H103N7O7S2/c1-42-11-21-53-48-30-44(13-22-54(53)56(58(72)34-48)40-86-87-41-61(42)78-69(73)76-50-9-6-8-47(32-50)46-16-18-51(81)19-17-46)15-24-64-49(38-79)33-52(85-64)20-12-45-14-23-62(82)65(31-45)84-39-63(83)59-35-55-67(60(37-74-3)75-36-43(2)80)71-28-7-10-66(71)70(26-4-5-27-70)57(25-29-71)68(55)77-59/h14,16-19,23,25,29,31,33,35,42-44,47-48,50,53-54,56-58,60-61,63,66-67,74-75,77,79-83H,4-13,15,20-22,24,26-28,30,32,34,36-41,72H2,1-3H3,(H3,73,76,78)/t42-,43-,44-,47-,48+,50-,53-,54+,56+,57+,58+,60-,61+,63-,66+,67+,71+/m0/s1
• InChIKey: VPLUBJCYVMTIAX-UIVMQPCNSA-N
• XLogP: 11.80
• TPSA: 239.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1230.78
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine?

The IUPAC name of 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine (CID 163100786) is 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine.

What is the SMILES notation for 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine?

The canonical SMILES for 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine is CNC[C@H](NC[C@H](C)O)[C@H]1c2cc([C@@H](O)COc3cc(CCc4cc(CO)c(CC[C@@H]5CC[C@H]6[C@H]7CSSC[C@@H](/N=C(\N)N[C@H]8CCC[C@H](c9ccc(O)cc9)C8)[C@@H](C)CC[C@H]6[C@H](C5)C[C@H]7N)o4)ccc3O)[nH]c2[C@H]2C=C[C@@]13CCC[C@@H]3C21CCCC1.

What is the InChIKey of 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine?

The InChIKey is VPLUBJCYVMTIAX-UIVMQPCNSA-N. The full InChI is InChI=1S/C71H103N7O7S2/c1-42-11-21-53-48-30-44(13-22-54(53)56(58(72)34-48)40-86-87-41-61(42)78-69(73)76-50-9-6-8-47(32-50)46-16-18-51(81)19-17-46)15-24-64-49(38-79)33-52(85-64)20-12-45-14-23-62(82)65(31-45)84-39-63(83)59-35-55-67(60(37-74-3)75-36-43(2)80)71-28-7-10-66(71)70(26-4-5-27-70)57(25-29-71)68(55)77-59/h14,16-19,23,25,29,31,33,35,42-44,47-48,50,53-54,56-58,60-61,63,66-67,74-75,77,79-83H,4-13,15,20-22,24,26-28,30,32,34,36-41,72H2,1-3H3,(H3,73,76,78)/t42-,43-,44-,47-,48+,50-,53-,54+,56+,57+,58+,60-,61+,63-,66+,67+,71+/m0/s1.

What are the key properties of 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine?

2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine has a molecular weight of 1230.78 g/mol, XLogP of 11.80, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,5S,6S,11R,12R,14R,16S)-12-amino-16-[2-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2R,8S,10R)-2-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-1-[(1S,3S)-3-(4-hydroxyphenyl)cyclohexyl]guanidine is sourced from PubChem (CID 163100786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).