(1R,5aS,5bR,7aS,11aS,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-1,13-diol

C25H40O3 — CID 10548337

IUPAC(1R,5aS,5bR,7aS,11aS,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-1,13-diol
SMILESCC1(C)CCC[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/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16-,17-,18+,19+,20+,21+,23-,24-,25+/m0/s1
InChIKeyTVZPMYDGQOHLDW-VKYCOJTLSA-N
MW388.59 g/mol
LogP4.92
Rot. Bonds

About (1R,5aS,5bR,7aS,11aS,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-1,13-diol

(1R,5aS,5bR,7aS,11aS,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-1,13-diol (PubChem CID 10548337) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (1R,5aS,5bR,7aS,11aS,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-1,13-diol.

Molecular Properties

Compound Name(1R,5aS,5bR,7aS,11aS,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-1,13-diol
PubChem CID10548337
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(1R,5aS,5bR,7aS,11aS,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-1,13-diol
SMILESCC1(C)CCC[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/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16-,17-,18+,19+,20+,21+,23-,24-,25+/m0/s1
InChIKeyTVZPMYDGQOHLDW-VKYCOJTLSA-N
XLogP4.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5aS,5bR,7aS,11aS,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-1,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,5bR,7aS,11aS,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-1,13-diol?
The IUPAC name of (1R,5aS,5bR,7aS,11aS,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-1,13-diol (CID 10548337) is (1R,5aS,5bR,7aS,11aS,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-1,13-diol.
What is the SMILES notation for (1R,5aS,5bR,7aS,11aS,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-1,13-diol?
The canonical SMILES for (1R,5aS,5bR,7aS,11aS,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-1,13-diol is CC1(C)CCC[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,7aS,11aS,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-1,13-diol?
The InChIKey is TVZPMYDGQOHLDW-VKYCOJTLSA-N. The full InChI is InChI=1S/C25H40O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h7,16-21,26-27H,6,8-14H2,1-5H3/t16-,17-,18+,19+,20+,21+,23-,24-,25+/m0/s1.
What are the key properties of (1R,5aS,5bR,7aS,11aS,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-1,13-diol?
(1R,5aS,5bR,7aS,11aS,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-1,13-diol has a molecular weight of 388.59 g/mol, XLogP of 4.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,5bR,7aS,11aS,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-1,13-diol is sourced from PubChem (CID 10548337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).