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

C30H42O11 — CID 14446187

IUPAC[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1
InChIKeyNTRHFSRAAXRZLC-FJANQRQLSA-N
MW578.66 g/mol
LogP2.96
Rot. Bonds5

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

[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 14446187) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID14446187
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1
InChIKeyNTRHFSRAAXRZLC-FJANQRQLSA-N
XLogP2.96
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-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,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 14446187) is [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is NTRHFSRAAXRZLC-FJANQRQLSA-N. The full InChI is InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 578.66 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 14446187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).