(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione

C33H47N3O7 — CID 163169886

IUPAC(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
SMILESCCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](C2=CCNC(N)=C2)[C@H](CO)Cc2ccc[nH]2)c1
InChIInChI=1S/C33H47N3O7/c1-3-6-21(19-37)7-4-9-27(39)33(42)28(40)11-10-22-15-26(32(41)29(16-22)43-2)31(23-12-14-36-30(34)18-23)24(20-38)17-25-8-5-13-35-25/h5,8,12-13,15-16,18,21,24,31,33,35-38,41-42H,3-4,6-7,9-11,14,17,19-20,34H2,1-2H3/t21-,24-,31-,33-/m0/s1
InChIKeyUXPQEBLKCOZFNV-DAYCUVESSA-N
MW597.75 g/mol
LogP3.00
Rot. Bonds19

About (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione

(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione (PubChem CID 163169886) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione.

Molecular Properties

Compound Name(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
PubChem CID163169886
Molecular FormulaC33H47N3O7
Molecular Weight597.75 g/mol
Exact Mass597.34
IUPAC Name(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
SMILESCCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](C2=CCNC(N)=C2)[C@H](CO)Cc2ccc[nH]2)c1
InChIInChI=1S/C33H47N3O7/c1-3-6-21(19-37)7-4-9-27(39)33(42)28(40)11-10-22-15-26(32(41)29(16-22)43-2)31(23-12-14-36-30(34)18-23)24(20-38)17-25-8-5-13-35-25/h5,8,12-13,15-16,18,21,24,31,33,35-38,41-42H,3-4,6-7,9-11,14,17,19-20,34H2,1-2H3/t21-,24-,31-,33-/m0/s1
InChIKeyUXPQEBLKCOZFNV-DAYCUVESSA-N
XLogP3.00
TPSA178.13 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 53.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione with MolForge

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Related Compounds

1-[3-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexylundecane-3,5-dione
CID 163143711
(4R)-1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-11-cyclohexyl-4-hydroxyundecane-3,5-dione
CID 162793859
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
CID 163067114
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 163151543
1-[3-[1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-3,5-dione
CID 163025743
1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione
CID 163176951
1-[3-[4-(6-amino-1,2-dihydropyridin-4-yl)-1-hydroxy-5-(1H-pyrrol-2-yl)pentan-2-yl]oxy-4-hydroxyphenyl]dodecane-3,5-diol
CID 163134434
1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-[(5-ethyl-1H-pyrrol-2-yl)methyl]-3-hydroxypropyl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162794622
(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163178772
4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163117694
1-[3-[(5R,6R)-1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-7,8-dihydro-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
CID 162793863
1-[3-[(1R,2R)-1-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-pyrrol-1-id-2-ylpropyl]-4-hydroxy-5-methoxyphenyl]-14-hydroxytetradecane-3,5-dione
CID 162793476

Frequently Asked Questions

What is the IUPAC name of (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?
The IUPAC name of (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione (CID 163169886) is (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione.
What is the SMILES notation for (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?
The canonical SMILES for (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione is CCC[C@H](CO)CCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](C2=CCNC(N)=C2)[C@H](CO)Cc2ccc[nH]2)c1.
What is the InChIKey of (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?
The InChIKey is UXPQEBLKCOZFNV-DAYCUVESSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-3-6-21(19-37)7-4-9-27(39)33(42)28(40)11-10-22-15-26(32(41)29(16-22)43-2)31(23-12-14-36-30(34)18-23)24(20-38)17-25-8-5-13-35-25/h5,8,12-13,15-16,18,21,24,31,33,35-38,41-42H,3-4,6-7,9-11,14,17,19-20,34H2,1-2H3/t21-,24-,31-,33-/m0/s1.
What are the key properties of (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?
(4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione has a molecular weight of 597.75 g/mol, XLogP of 3.00, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-1-[3-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(hydroxymethyl)-3-(1H-pyrrol-2-yl)propyl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione is sourced from PubChem (CID 163169886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).