(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C29H37NO14 — CID 10258377

IUPAC(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)CCCN)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C29H37NO14/c1-15(20(41-17(3)31)16(2)14-18-8-5-4-6-9-18)11-12-27-21(33)22(42-19(32)10-7-13-30)29(44-27,26(38)39)28(40,25(36)37)23(43-27)24(34)35/h4-6,8-9,16,20-23,33,40H,1,7,10-14,30H2,2-3H3,(H,34,35)(H,36,37)(H,38,39)/t16?,20?,21-,22-,23-,27-,28-,29-/m1/s1
InChIKeyGFMFAEYDUQXNOD-QEVRDUMUSA-N
MW623.61 g/mol
LogP-0.01
Rot. Bonds15

About (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10258377) has the molecular formula C29H37NO14 and a molecular weight of 623.61 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID10258377
Molecular FormulaC29H37NO14
Molecular Weight623.61 g/mol
Exact Mass623.22
IUPAC Name(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)CCCN)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C29H37NO14/c1-15(20(41-17(3)31)16(2)14-18-8-5-4-6-9-18)11-12-27-21(33)22(42-19(32)10-7-13-30)29(44-27,26(38)39)28(40,25(36)37)23(43-27)24(34)35/h4-6,8-9,16,20-23,33,40H,1,7,10-14,30H2,2-3H3,(H,34,35)(H,36,37)(H,38,39)/t16?,20?,21-,22-,23-,27-,28-,29-/m1/s1
InChIKeyGFMFAEYDUQXNOD-QEVRDUMUSA-N
XLogP-0.01
TPSA249.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10258377) is (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)CCCN)[C@H]2O)C(OC(C)=O)C(C)Cc1ccccc1.
What is the InChIKey of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is GFMFAEYDUQXNOD-QEVRDUMUSA-N. The full InChI is InChI=1S/C29H37NO14/c1-15(20(41-17(3)31)16(2)14-18-8-5-4-6-9-18)11-12-27-21(33)22(42-19(32)10-7-13-30)29(44-27,26(38)39)28(40,25(36)37)23(43-27)24(34)35/h4-6,8-9,16,20-23,33,40H,1,7,10-14,30H2,2-3H3,(H,34,35)(H,36,37)(H,38,39)/t16?,20?,21-,22-,23-,27-,28-,29-/m1/s1.
What are the key properties of (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 623.61 g/mol, XLogP of -0.01, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(4-aminobutanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10258377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).