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

C25H40O4 — CID 10668965

IUPAC(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H]5C(=CC[C@H]4[C@]3(C)CC[C@@H]12)CO[C@H]5O
InChIInChI=1S/C25H40O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-21,26-28H,7-13H2,1-5H3/t15-,16-,17+,18-,19+,20+,21+,23-,24-,25+/m0/s1
InChIKeyFJUOWUVQEVUWDX-MAVWPOPNSA-N
MW404.59 g/mol
LogP3.89
Rot. Bonds

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

(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol (PubChem CID 10668965) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol.

Molecular Properties

Compound Name(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol
PubChem CID10668965
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H]5C(=CC[C@H]4[C@]3(C)CC[C@@H]12)CO[C@H]5O
InChIInChI=1S/C25H40O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-21,26-28H,7-13H2,1-5H3/t15-,16-,17+,18-,19+,20+,21+,23-,24-,25+/m0/s1
InChIKeyFJUOWUVQEVUWDX-MAVWPOPNSA-N
XLogP3.89
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol 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)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol?
The IUPAC name of (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol (CID 10668965) is (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol.
What is the SMILES notation for (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol?
The canonical SMILES for (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H]5C(=CC[C@H]4[C@]3(C)CC[C@@H]12)CO[C@H]5O.
What is the InChIKey of (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol?
The InChIKey is FJUOWUVQEVUWDX-MAVWPOPNSA-N. The full InChI is InChI=1S/C25H40O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-21,26-28H,7-13H2,1-5H3/t15-,16-,17+,18-,19+,20+,21+,23-,24-,25+/m0/s1.
What are the key properties of (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol?
(1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol has a molecular weight of 404.59 g/mol, XLogP of 3.89, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,5bR,7aR,9S,11aR,11bR,13R,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,9,13-triol is sourced from PubChem (CID 10668965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).