(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

C27H34N4O11 — CID 10054136

IUPAC(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESC=C(CC[C@]12O[C@H](c3nnn(C)n3)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H34N4O11/c1-14(18(40-16(3)32)15(2)13-17-9-7-6-8-10-17)11-12-25-19(33)20(34)27(42-25,23(35)36)26(38,24(37)39-5)21(41-25)22-28-30-31(4)29-22/h6-10,15,18-21,33-34,38H,1,11-13H2,2-5H3,(H,35,36)/t15-,18-,19-,20-,21-,25+,26-,27+/m1/s1
InChIKeyUOWLHFPWLREBMB-ZJHBLAQWSA-N
MW590.59 g/mol
LogP-0.40
Rot. Bonds11

About (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (PubChem CID 10054136) has the molecular formula C27H34N4O11 and a molecular weight of 590.59 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
PubChem CID10054136
Molecular FormulaC27H34N4O11
Molecular Weight590.59 g/mol
Exact Mass590.22
IUPAC Name(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
SMILESC=C(CC[C@]12O[C@H](c3nnn(C)n3)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H34N4O11/c1-14(18(40-16(3)32)15(2)13-17-9-7-6-8-10-17)11-12-25-19(33)20(34)27(42-25,23(35)36)26(38,24(37)39-5)21(41-25)22-28-30-31(4)29-22/h6-10,15,18-21,33-34,38H,1,11-13H2,2-5H3,(H,35,36)/t15-,18-,19-,20-,21-,25+,26-,27+/m1/s1
InChIKeyUOWLHFPWLREBMB-ZJHBLAQWSA-N
XLogP-0.40
TPSA212.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (CID 10054136) is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid.
What is the SMILES notation for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The canonical SMILES for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is C=C(CC[C@]12O[C@H](c3nnn(C)n3)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.
What is the InChIKey of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
The InChIKey is UOWLHFPWLREBMB-ZJHBLAQWSA-N. The full InChI is InChI=1S/C27H34N4O11/c1-14(18(40-16(3)32)15(2)13-17-9-7-6-8-10-17)11-12-25-19(33)20(34)27(42-25,23(35)36)26(38,24(37)39-5)21(41-25)22-28-30-31(4)29-22/h6-10,15,18-21,33-34,38H,1,11-13H2,2-5H3,(H,35,36)/t15-,18-,19-,20-,21-,25+,26-,27+/m1/s1.
What are the key properties of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid?
(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid has a molecular weight of 590.59 g/mol, XLogP of -0.40, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is sourced from PubChem (CID 10054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).