(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one

C25H41BO5 — CID 102118451

IUPAC(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one
SMILESCCCCB1OCC(=O)[C@]2(CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C25H41BO5/c1-4-5-12-26-30-15-21(29)25(31-26)11-9-19-18-7-6-16-13-17(27)8-10-23(16,2)22(18)20(28)14-24(19,25)3/h16-20,22,27-28H,4-15H2,1-3H3/t16-,17-,18+,19+,20+,22-,23+,24+,25+/m1/s1
InChIKeySICXOPFXEYPLNJ-NHOVEWACSA-N
MW432.41 g/mol
LogP4.00
Rot. Bonds3

About (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one

(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one (PubChem CID 102118451) has the molecular formula C25H41BO5 and a molecular weight of 432.41 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one
PubChem CID102118451
Molecular FormulaC25H41BO5
Molecular Weight432.41 g/mol
Exact Mass432.30
IUPAC Name(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one
SMILESCCCCB1OCC(=O)[C@]2(CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C25H41BO5/c1-4-5-12-26-30-15-21(29)25(31-26)11-9-19-18-7-6-16-13-17(27)8-10-23(16,2)22(18)20(28)14-24(19,25)3/h16-20,22,27-28H,4-15H2,1-3H3/t16-,17-,18+,19+,20+,22-,23+,24+,25+/m1/s1
InChIKeySICXOPFXEYPLNJ-NHOVEWACSA-N
XLogP4.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one with MolForge

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Related Compounds

(8S,9S,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 57375778
(3R,5R,5'R,8S,9S,10S,11S,13S,14S,17R)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3,11-diol
CID 101287042
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
(3R,5R,8S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 50990353
(3S,5S,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878639
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166
(3R,5S,8R,9R,10R,11R,13S,14R)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125035426
(3R,5R,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878640

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one?
The IUPAC name of (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one (CID 102118451) is (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one.
What is the SMILES notation for (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one?
The canonical SMILES for (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one is CCCCB1OCC(=O)[C@]2(CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1.
What is the InChIKey of (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one?
The InChIKey is SICXOPFXEYPLNJ-NHOVEWACSA-N. The full InChI is InChI=1S/C25H41BO5/c1-4-5-12-26-30-15-21(29)25(31-26)11-9-19-18-7-6-16-13-17(27)8-10-23(16,2)22(18)20(28)14-24(19,25)3/h16-20,22,27-28H,4-15H2,1-3H3/t16-,17-,18+,19+,20+,22-,23+,24+,25+/m1/s1.
What are the key properties of (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one?
(3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one has a molecular weight of 432.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,11S,13S,14S,17R)-2'-butyl-3,11-dihydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborinane]-5'-one is sourced from PubChem (CID 102118451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).