[(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate

C27H40O4 — CID 3012494

IUPAC[(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)OC[C@@H]3[C@@]12C
InChIInChI=1S/C27H40O4/c1-16(28)31-22-14-21-25(4)12-7-11-24(2,3)19(25)10-13-26(21,5)20-9-8-17-18(27(20,22)6)15-30-23(17)29/h8,18-22H,7,9-15H2,1-6H3/t18-,19-,20-,21+,22+,25-,26-,27+/m0/s1
InChIKeyBTGJLMDMCKFWNM-MGHNXQGFSA-N
MW428.61 g/mol
LogP5.70
Rot. Bonds1

About [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate

[(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate (PubChem CID 3012494) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate.

Molecular Properties

Compound Name[(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
PubChem CID3012494
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)OC[C@@H]3[C@@]12C
InChIInChI=1S/C27H40O4/c1-16(28)31-22-14-21-25(4)12-7-11-24(2,3)19(25)10-13-26(21,5)20-9-8-17-18(27(20,22)6)15-30-23(17)29/h8,18-22H,7,9-15H2,1-6H3/t18-,19-,20-,21+,22+,25-,26-,27+/m0/s1
InChIKeyBTGJLMDMCKFWNM-MGHNXQGFSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The IUPAC name of [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate (CID 3012494) is [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate.
What is the SMILES notation for [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The canonical SMILES for [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)OC[C@@H]3[C@@]12C.
What is the InChIKey of [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The InChIKey is BTGJLMDMCKFWNM-MGHNXQGFSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(28)31-22-14-21-25(4)12-7-11-24(2,3)19(25)10-13-26(21,5)20-9-8-17-18(27(20,22)6)15-30-23(17)29/h8,18-22H,7,9-15H2,1-6H3/t18-,19-,20-,21+,22+,25-,26-,27+/m0/s1.
What are the key properties of [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate?
[(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate is sourced from PubChem (CID 3012494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).