[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate

C27H38O5 — CID 167092396

IUPAC[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)C(O)CC3C4CC4C[C@H]3C2CC2(C3CO3)CCC(C)=C1C2(C)C
InChIInChI=1S/C27H38O5/c1-13-6-7-27(21-12-31-21)11-19-18-9-15-8-16(15)17(18)10-20(29)26(19,5)24(30)23(32-14(2)28)22(13)25(27,3)4/h15-21,23,29H,6-12H2,1-5H3/t15?,16?,17?,18-,19?,20?,21?,23-,26+,27?/m1/s1
InChIKeyYZDHGODYYYKNBQ-YHIJXWPASA-N
MW442.60 g/mol
LogP4.07
Rot. Bonds2

About [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate

[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate (PubChem CID 167092396) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate.

Molecular Properties

Compound Name[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
PubChem CID167092396
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@]2(C)C(O)CC3C4CC4C[C@H]3C2CC2(C3CO3)CCC(C)=C1C2(C)C
InChIInChI=1S/C27H38O5/c1-13-6-7-27(21-12-31-21)11-19-18-9-15-8-16(15)17(18)10-20(29)26(19,5)24(30)23(32-14(2)28)22(13)25(27,3)4/h15-21,23,29H,6-12H2,1-5H3/t15?,16?,17?,18-,19?,20?,21?,23-,26+,27?/m1/s1
InChIKeyYZDHGODYYYKNBQ-YHIJXWPASA-N
XLogP4.07
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate?
The IUPAC name of [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate (CID 167092396) is [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate.
What is the SMILES notation for [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate?
The canonical SMILES for [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate is CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)CC3C4CC4C[C@H]3C2CC2(C3CO3)CCC(C)=C1C2(C)C.
What is the InChIKey of [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate?
The InChIKey is YZDHGODYYYKNBQ-YHIJXWPASA-N. The full InChI is InChI=1S/C27H38O5/c1-13-6-7-27(21-12-31-21)11-19-18-9-15-8-16(15)17(18)10-20(29)26(19,5)24(30)23(32-14(2)28)22(13)25(27,3)4/h15-21,23,29H,6-12H2,1-5H3/t15?,16?,17?,18-,19?,20?,21?,23-,26+,27?/m1/s1.
What are the key properties of [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate?
[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate has a molecular weight of 442.60 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate is sourced from PubChem (CID 167092396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).