[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate

C30H36O15 — CID 44566773

IUPAC[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O
InChIInChI=1S/C30H36O15/c1-13-24(37)43-20-10-19(11-31)8-9-28(44-17(5)35)26(7)22(41-15(3)33)21(40-14(2)32)23(42-16(4)34)27(12-39-27)25(26)30(28,29(13,20)38)45-18(6)36/h8-10,13,20-23,25,31,38H,11-12H2,1-7H3/b9-8-,19-10+/t13-,20-,21+,22-,23+,25+,26-,27+,28+,29-,30-/m0/s1
InChIKeyIJMVASGWKRPVHU-OBNNQZCESA-N
MW636.60 g/mol
LogP-0.41
Rot. Bonds6

About [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate

[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate (PubChem CID 44566773) has the molecular formula C30H36O15 and a molecular weight of 636.60 g/mol. Its IUPAC name is [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate
PubChem CID44566773
Molecular FormulaC30H36O15
Molecular Weight636.60 g/mol
Exact Mass636.21
IUPAC Name[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O
InChIInChI=1S/C30H36O15/c1-13-24(37)43-20-10-19(11-31)8-9-28(44-17(5)35)26(7)22(41-15(3)33)21(40-14(2)32)23(42-16(4)34)27(12-39-27)25(26)30(28,29(13,20)38)45-18(6)36/h8-10,13,20-23,25,31,38H,11-12H2,1-7H3/b9-8-,19-10+/t13-,20-,21+,22-,23+,25+,26-,27+,28+,29-,30-/m0/s1
InChIKeyIJMVASGWKRPVHU-OBNNQZCESA-N
XLogP-0.41
TPSA210.79 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
The IUPAC name of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate (CID 44566773) is [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
The canonical SMILES for [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@H]2[C@](C)([C@H]1OC(C)=O)[C@]1(OC(C)=O)/C=C\C(CO)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@]21OC(C)=O.
What is the InChIKey of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
The InChIKey is IJMVASGWKRPVHU-OBNNQZCESA-N. The full InChI is InChI=1S/C30H36O15/c1-13-24(37)43-20-10-19(11-31)8-9-28(44-17(5)35)26(7)22(41-15(3)33)21(40-14(2)32)23(42-16(4)34)27(12-39-27)25(26)30(28,29(13,20)38)45-18(6)36/h8-10,13,20-23,25,31,38H,11-12H2,1-7H3/b9-8-,19-10+/t13-,20-,21+,22-,23+,25+,26-,27+,28+,29-,30-/m0/s1.
What are the key properties of [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate?
[(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate has a molecular weight of 636.60 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,7E,9Z,11R,12R,13R,14R,15R,16R,17R)-1,11,13,15-tetraacetyloxy-2-hydroxy-8-(hydroxymethyl)-3,12-dimethyl-4-oxospiro[5-oxatetracyclo[9.6.0.02,6.012,17]heptadeca-7,9-diene-16,2'-oxirane]-14-yl] acetate is sourced from PubChem (CID 44566773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).