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

C26H42O3 — CID 25158952

IUPAC[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol
SMILESCO[C@@H]1OCC2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21
InChIInChI=1S/C26H42O3/c1-23(2)11-6-12-26(16-27)18(23)9-13-24(3)19-8-7-17-15-29-22(28-5)21(17)25(19,4)14-10-20(24)26/h7,18-22,27H,6,8-16H2,1-5H3/t18-,19-,20-,21+,22+,24-,25-,26+/m0/s1
InChIKeyQZOGSLSUTNSYEO-WAEZVMSBSA-N
MW402.62 g/mol
LogP5.57
Rot. Bonds2

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

[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol (PubChem CID 25158952) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol.

Molecular Properties

Compound Name[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol
PubChem CID25158952
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol
SMILESCO[C@@H]1OCC2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21
InChIInChI=1S/C26H42O3/c1-23(2)11-6-12-26(16-27)18(23)9-13-24(3)19-8-7-17-15-29-22(28-5)21(17)25(19,4)14-10-20(24)26/h7,18-22,27H,6,8-16H2,1-5H3/t18-,19-,20-,21+,22+,24-,25-,26+/m0/s1
InChIKeyQZOGSLSUTNSYEO-WAEZVMSBSA-N
XLogP5.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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CID 11994178
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CID 25118391

Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol?
The IUPAC name of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol (CID 25158952) is [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol.
What is the SMILES notation for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol?
The canonical SMILES for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol is CO[C@@H]1OCC2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21.
What is the InChIKey of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol?
The InChIKey is QZOGSLSUTNSYEO-WAEZVMSBSA-N. The full InChI is InChI=1S/C26H42O3/c1-23(2)11-6-12-26(16-27)18(23)9-13-24(3)19-8-7-17-15-29-22(28-5)21(17)25(19,4)14-10-20(24)26/h7,18-22,27H,6,8-16H2,1-5H3/t18-,19-,20-,21+,22+,24-,25-,26+/m0/s1.
What are the key properties of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol?
[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol has a molecular weight of 402.62 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-methoxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methanol is sourced from PubChem (CID 25158952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).