(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid

C34H53NO10S — CID 6479618

IUPAC(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
SMILESCC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CCC2=C3[C@@H](O)C4OC45C[C@@H](OC(=O)[C@@H](N)[C@@H](OS(=O)(=O)O)C(C)C)CC[C@]5(C)[C@H]3CC[C@@]21C(=O)O
InChIInChI=1S/C34H53NO10S/c1-17(2)19(5)8-9-20(6)22-10-11-24-25-23(13-15-33(22,24)31(38)39)32(7)14-12-21(16-34(32)29(44-34)27(25)36)43-30(37)26(35)28(18(3)4)45-46(40,41)42/h8-9,17-23,26-29,36H,10-16,35H2,1-7H3,(H,38,39)(H,40,41,42)/b9-8+/t19-,20-,21-,22+,23-,26-,27+,28-,29?,32+,33-,34?/m0/s1
InChIKeyISIMKBKTIVYXIT-GHCPHETJSA-N
MW667.86 g/mol
LogP4.44
Rot. Bonds11

About (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid

(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid (PubChem CID 6479618) has the molecular formula C34H53NO10S and a molecular weight of 667.86 g/mol. Its IUPAC name is (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
PubChem CID6479618
Molecular FormulaC34H53NO10S
Molecular Weight667.86 g/mol
Exact Mass667.34
IUPAC Name(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid
SMILESCC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CCC2=C3[C@@H](O)C4OC45C[C@@H](OC(=O)[C@@H](N)[C@@H](OS(=O)(=O)O)C(C)C)CC[C@]5(C)[C@H]3CC[C@@]21C(=O)O
InChIInChI=1S/C34H53NO10S/c1-17(2)19(5)8-9-20(6)22-10-11-24-25-23(13-15-33(22,24)31(38)39)32(7)14-12-21(16-34(32)29(44-34)27(25)36)43-30(37)26(35)28(18(3)4)45-46(40,41)42/h8-9,17-23,26-29,36H,10-16,35H2,1-7H3,(H,38,39)(H,40,41,42)/b9-8+/t19-,20-,21-,22+,23-,26-,27+,28-,29?,32+,33-,34?/m0/s1
InChIKeyISIMKBKTIVYXIT-GHCPHETJSA-N
XLogP4.44
TPSA185.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.86
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid?
The IUPAC name of (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid (CID 6479618) is (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid.
What is the SMILES notation for (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid?
The canonical SMILES for (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid is CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CCC2=C3[C@@H](O)C4OC45C[C@@H](OC(=O)[C@@H](N)[C@@H](OS(=O)(=O)O)C(C)C)CC[C@]5(C)[C@H]3CC[C@@]21C(=O)O.
What is the InChIKey of (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid?
The InChIKey is ISIMKBKTIVYXIT-GHCPHETJSA-N. The full InChI is InChI=1S/C34H53NO10S/c1-17(2)19(5)8-9-20(6)22-10-11-24-25-23(13-15-33(22,24)31(38)39)32(7)14-12-21(16-34(32)29(44-34)27(25)36)43-30(37)26(35)28(18(3)4)45-46(40,41)42/h8-9,17-23,26-29,36H,10-16,35H2,1-7H3,(H,38,39)(H,40,41,42)/b9-8+/t19-,20-,21-,22+,23-,26-,27+,28-,29?,32+,33-,34?/m0/s1.
What are the key properties of (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid?
(1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid has a molecular weight of 667.86 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,10R,15R,16S)-5-[(2S,3S)-2-amino-4-methyl-3-sulfooxypentanoyl]oxy-15-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-16-carboxylic acid is sourced from PubChem (CID 6479618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).