[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate

C27H40O6 — CID 44556883

IUPAC[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)C2=C1C(O)OC2=O
InChIInChI=1S/C27H40O6/c1-14(28)32-15-12-18-26(5)11-8-16-24(2,3)9-7-10-25(16,4)17(26)13-19(29)27(18,6)21-20(15)22(30)33-23(21)31/h15-19,22,29-30H,7-13H2,1-6H3/t15-,16-,17+,18-,19+,22?,25-,26+,27+/m0/s1
InChIKeyMFPOTKKSTPNPKG-RYRVHCKJSA-N
MW460.61 g/mol
LogP4.13
Rot. Bonds1

About [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate

[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 44556883) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID44556883
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)C2=C1C(O)OC2=O
InChIInChI=1S/C27H40O6/c1-14(28)32-15-12-18-26(5)11-8-16-24(2,3)9-7-10-25(16,4)17(26)13-19(29)27(18,6)21-20(15)22(30)33-23(21)31/h15-19,22,29-30H,7-13H2,1-6H3/t15-,16-,17+,18-,19+,22?,25-,26+,27+/m0/s1
InChIKeyMFPOTKKSTPNPKG-RYRVHCKJSA-N
XLogP4.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate (CID 44556883) is [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)C2=C1C(O)OC2=O.
What is the InChIKey of [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is MFPOTKKSTPNPKG-RYRVHCKJSA-N. The full InChI is InChI=1S/C27H40O6/c1-14(28)32-15-12-18-26(5)11-8-16-24(2,3)9-7-10-25(16,4)17(26)13-19(29)27(18,6)21-20(15)22(30)33-23(21)31/h15-19,22,29-30H,7-13H2,1-6H3/t15-,16-,17+,18-,19+,22?,25-,26+,27+/m0/s1.
What are the key properties of [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate?
[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 460.61 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 44556883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).