[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C32H46O13 — CID 5321753

IUPAC[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@H](CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@@H]1C2(C)C
InChIInChI=1S/C32H46O13/c1-14-23(40-15(2)34)11-22-28(43-18(5)37)27-21(13-33)24(41-16(3)35)12-25(42-17(4)36)32(27,10)30(45-20(7)39)29(44-19(6)38)26(14)31(22,8)9/h21-25,27-30,33H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/m1/s1
InChIKeyNSFKWNXCHYPDIT-PNQAOHGVSA-N
MW638.71 g/mol
LogP2.59
Rot. Bonds7

About [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 5321753) has the molecular formula C32H46O13 and a molecular weight of 638.71 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID5321753
Molecular FormulaC32H46O13
Molecular Weight638.71 g/mol
Exact Mass638.29
IUPAC Name[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@H](CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@@H]1C2(C)C
InChIInChI=1S/C32H46O13/c1-14-23(40-15(2)34)11-22-28(43-18(5)37)27-21(13-33)24(41-16(3)35)12-25(42-17(4)36)32(27,10)30(45-20(7)39)29(44-19(6)38)26(14)31(22,8)9/h21-25,27-30,33H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/m1/s1
InChIKeyNSFKWNXCHYPDIT-PNQAOHGVSA-N
XLogP2.59
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 5321753) is [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is CC(=O)O[C@H]1[C@@H]2[C@H](CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is NSFKWNXCHYPDIT-PNQAOHGVSA-N. The full InChI is InChI=1S/C32H46O13/c1-14-23(40-15(2)34)11-22-28(43-18(5)37)27-21(13-33)24(41-16(3)35)12-25(42-17(4)36)32(27,10)30(45-20(7)39)29(44-19(6)38)26(14)31(22,8)9/h21-25,27-30,33H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 638.71 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 5321753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).