[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

C27H42O5 — CID 10765805

IUPAC[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C
InChIInChI=1S/C27H42O5/c1-15(28)32-21-13-19-25(4)12-10-20(29)24(2,3)17(25)9-11-26(19,5)18-8-7-16-14-31-23(30)22(16)27(18,21)6/h7,17-23,29-30H,8-14H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,25-,26-,27+/m0/s1
InChIKeyHNSGSRVVIJFFGB-QMXYAEKJSA-N
MW446.63 g/mol
LogP4.46
Rot. Bonds1

About [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate (PubChem CID 10765805) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate.

Molecular Properties

Compound Name[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
PubChem CID10765805
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C
InChIInChI=1S/C27H42O5/c1-15(28)32-21-13-19-25(4)12-10-20(29)24(2,3)17(25)9-11-26(19,5)18-8-7-16-14-31-23(30)22(16)27(18,21)6/h7,17-23,29-30H,8-14H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,25-,26-,27+/m0/s1
InChIKeyHNSGSRVVIJFFGB-QMXYAEKJSA-N
XLogP4.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The IUPAC name of [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate (CID 10765805) is [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate.
What is the SMILES notation for [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The canonical SMILES for [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C.
What is the InChIKey of [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
The InChIKey is HNSGSRVVIJFFGB-QMXYAEKJSA-N. The full InChI is InChI=1S/C27H42O5/c1-15(28)32-21-13-19-25(4)12-10-20(29)24(2,3)17(25)9-11-26(19,5)18-8-7-16-14-31-23(30)22(16)27(18,21)6/h7,17-23,29-30H,8-14H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,25-,26-,27+/m0/s1.
What are the key properties of [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate?
[(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate has a molecular weight of 446.63 g/mol, XLogP of 4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-1,9-dihydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate is sourced from PubChem (CID 10765805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).