3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

C56H70N3O7- — CID 162797512

IUPAC3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[nH]2)[C@H](O)C1
InChIInChI=1S/C56H71N3O7/c1-2-3-7-14-38-21-22-42(51(62)30-38)19-12-6-13-20-46(55(64)65)50(61)23-25-56(66)36-40(27-39-24-26-58-53(57)31-39)28-43(56)32-44-33-47(41-17-10-5-11-18-41)54(59-44)49-34-45(60)35-52(63)48(49)29-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,24,26,31,33-35,38,40,42-43,46,50-51,59-63,66H,2-3,6-7,12-14,19-20,23,25,27-30,32,36H2,1H3,(H2,57,58)(H,64,65)/p-1/t38-,40-,42-,43+,46+,50-,51-,56+/m1/s1
InChIKeyWATCRCPPXNEFRG-FWHUEGDLSA-M
MW897.19 g/mol
LogP10.16
Rot. Bonds23

About 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (PubChem CID 162797512) has the molecular formula C56H70N3O7- and a molecular weight of 897.19 g/mol. Its IUPAC name is 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

Molecular Properties

Compound Name3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
PubChem CID162797512
Molecular FormulaC56H70N3O7-
Molecular Weight897.19 g/mol
Exact Mass896.52
IUPAC Name3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
SMILESCCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[nH]2)[C@H](O)C1
InChIInChI=1S/C56H71N3O7/c1-2-3-7-14-38-21-22-42(51(62)30-38)19-12-6-13-20-46(55(64)65)50(61)23-25-56(66)36-40(27-39-24-26-58-53(57)31-39)28-43(56)32-44-33-47(41-17-10-5-11-18-41)54(59-44)49-34-45(60)35-52(63)48(49)29-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,24,26,31,33-35,38,40,42-43,46,50-51,59-63,66H,2-3,6-7,12-14,19-20,23,25,27-30,32,36H2,1H3,(H2,57,58)(H,64,65)/p-1/t38-,40-,42-,43+,46+,50-,51-,56+/m1/s1
InChIKeyWATCRCPPXNEFRG-FWHUEGDLSA-M
XLogP10.16
TPSA195.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.19
LogP ≤ 510.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?
The IUPAC name of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (CID 162797512) is 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.
What is the SMILES notation for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?
The canonical SMILES for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[nH]2)[C@H](O)C1.
What is the InChIKey of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?
The InChIKey is WATCRCPPXNEFRG-FWHUEGDLSA-M. The full InChI is InChI=1S/C56H71N3O7/c1-2-3-7-14-38-21-22-42(51(62)30-38)19-12-6-13-20-46(55(64)65)50(61)23-25-56(66)36-40(27-39-24-26-58-53(57)31-39)28-43(56)32-44-33-47(41-17-10-5-11-18-41)54(59-44)49-34-45(60)35-52(63)48(49)29-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,24,26,31,33-35,38,40,42-43,46,50-51,59-63,66H,2-3,6-7,12-14,19-20,23,25,27-30,32,36H2,1H3,(H2,57,58)(H,64,65)/p-1/t38-,40-,42-,43+,46+,50-,51-,56+/m1/s1.
What are the key properties of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?
3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate has a molecular weight of 897.19 g/mol, XLogP of 10.16, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is sourced from PubChem (CID 162797512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).