(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

C28H42O15 — CID 162882667

IUPAC(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H]1O
InChIInChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)/t14-,17-,18-,23-,24-,25+,26-,28+/m1/s1
InChIKeyCXNWJPAWSQPEAE-VTCJMKMUSA-N
MW618.63 g/mol
LogP-0.30
Rot. Bonds15

About (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 162882667) has the molecular formula C28H42O15 and a molecular weight of 618.63 g/mol. Its IUPAC name is (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID162882667
Molecular FormulaC28H42O15
Molecular Weight618.63 g/mol
Exact Mass618.25
IUPAC Name(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H]1O
InChIInChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)/t14-,17-,18-,23-,24-,25+,26-,28+/m1/s1
InChIKeyCXNWJPAWSQPEAE-VTCJMKMUSA-N
XLogP-0.30
TPSA243.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 162882667) is (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid is C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H]1O.
What is the InChIKey of (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is CXNWJPAWSQPEAE-VTCJMKMUSA-N. The full InChI is InChI=1S/C28H42O15/c1-14(5-6-17-15(12-29)7-16(30)9-27(17,2)3)41-26-24(38)25(43-22(36)11-28(4,39)10-20(33)34)23(37)18(42-26)13-40-21(35)8-19(31)32/h7,14,17-18,23-26,29,37-39H,5-6,8-13H2,1-4H3,(H,31,32)(H,33,34)/t14-,17-,18-,23-,24-,25+,26-,28+/m1/s1.
What are the key properties of (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
(3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 618.63 g/mol, XLogP of -0.30, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2R,3R,4S,5R,6R)-2-[(2-carboxyacetyl)oxymethyl]-3,5-dihydroxy-6-[(2R)-4-[(1S)-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 162882667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).